Entering Link 1 = C:\G03W\l1.exe PID= 4760. 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 18-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\mc1508\Desktop\envcrappo1.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 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=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=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=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=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; ---------- envcrappo1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27017 1.57746 -0.13603 H 0.25102 2.38037 0.61597 C -1.50644 0.5972 0.405 H -1.36533 0.47142 1.48724 H -2.20567 1.39886 0.12244 C -1.50569 -0.59849 -0.40495 H -2.20415 -1.40092 -0.12268 H -1.36435 -0.47246 -1.48715 C 0.27177 -1.57727 0.13598 H -0.01071 -1.89291 1.15193 C 1.39379 0.66674 -0.05271 H 2.3745 1.1838 -0.09651 C 1.3945 -0.6655 0.05277 H 2.37572 -1.18154 0.0967 H -0.01281 1.89252 -1.15203 H 0.25317 -2.37996 -0.61626 The following ModRedundant input section has been read: B 6 9 D B 1 3 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 estimate D2E/DX2 ! ! R2 R(1,3) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R3 R(1,11) 1.4487 estimate D2E/DX2 ! ! R4 R(1,15) 1.1007 estimate D2E/DX2 ! ! R5 R(3,4) 1.0986 estimate D2E/DX2 ! ! R6 R(3,5) 1.1006 estimate D2E/DX2 ! ! R7 R(3,6) 1.4442 estimate D2E/DX2 ! ! R8 R(6,7) 1.1006 estimate D2E/DX2 ! ! R9 R(6,8) 1.0986 estimate D2E/DX2 ! ! R10 R(6,9) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R11 R(9,10) 1.1007 estimate D2E/DX2 ! ! R12 R(9,13) 1.4487 estimate D2E/DX2 ! ! R13 R(9,16) 1.1002 estimate D2E/DX2 ! ! R14 R(11,12) 1.1095 estimate D2E/DX2 ! ! R15 R(11,13) 1.3364 estimate D2E/DX2 ! ! R16 R(13,14) 1.1095 estimate D2E/DX2 ! ! A1 A(2,1,3) 98.6168 estimate D2E/DX2 ! ! A2 A(2,1,11) 115.6542 estimate D2E/DX2 ! ! A3 A(2,1,15) 114.6787 estimate D2E/DX2 ! ! A4 A(3,1,11) 110.3582 estimate D2E/DX2 ! ! A5 A(3,1,15) 98.8538 estimate D2E/DX2 ! ! A6 A(11,1,15) 115.6202 estimate D2E/DX2 ! ! A7 A(1,3,4) 101.4529 estimate D2E/DX2 ! ! A8 A(1,3,5) 97.5464 estimate D2E/DX2 ! ! A9 A(1,3,6) 103.9776 estimate D2E/DX2 ! ! A10 A(4,3,5) 114.7005 estimate D2E/DX2 ! ! A11 A(4,3,6) 117.2338 estimate D2E/DX2 ! ! A12 A(5,3,6) 117.347 estimate D2E/DX2 ! ! A13 A(3,6,7) 117.3513 estimate D2E/DX2 ! ! A14 A(3,6,8) 117.2281 estimate D2E/DX2 ! ! A15 A(3,6,9) 103.9965 estimate D2E/DX2 ! ! A16 A(7,6,8) 114.7021 estimate D2E/DX2 ! ! A17 A(7,6,9) 97.542 estimate D2E/DX2 ! ! A18 A(8,6,9) 101.4376 estimate D2E/DX2 ! ! A19 A(6,9,10) 98.8696 estimate D2E/DX2 ! ! A20 A(6,9,13) 110.3542 estimate D2E/DX2 ! ! A21 A(6,9,16) 98.6049 estimate D2E/DX2 ! ! A22 A(10,9,13) 115.6181 estimate D2E/DX2 ! ! A23 A(10,9,16) 114.6774 estimate D2E/DX2 ! ! A24 A(13,9,16) 115.6577 estimate D2E/DX2 ! ! A25 A(1,11,12) 112.9737 estimate D2E/DX2 ! ! A26 A(1,11,13) 129.1698 estimate D2E/DX2 ! ! A27 A(12,11,13) 117.853 estimate D2E/DX2 ! ! A28 A(9,13,11) 129.1623 estimate D2E/DX2 ! ! A29 A(9,13,14) 112.978 estimate D2E/DX2 ! ! A30 A(11,13,14) 117.8562 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -50.4318 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 66.7573 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -172.5452 estimate D2E/DX2 ! ! D4 D(11,1,3,4) 71.1211 estimate D2E/DX2 ! ! D5 D(11,1,3,5) -171.6898 estimate D2E/DX2 ! ! D6 D(11,1,3,6) -50.9922 estimate D2E/DX2 ! ! D7 D(15,1,3,4) -167.2392 estimate D2E/DX2 ! ! D8 D(15,1,3,5) -50.0501 estimate D2E/DX2 ! ! D9 D(15,1,3,6) 70.6474 estimate D2E/DX2 ! ! D10 D(2,1,11,12) -55.7833 estimate D2E/DX2 ! ! D11 D(2,1,11,13) 124.9239 estimate D2E/DX2 ! ! D12 D(3,1,11,12) -166.6075 estimate D2E/DX2 ! ! D13 D(3,1,11,13) 14.0997 estimate D2E/DX2 ! ! D14 D(15,1,11,12) 82.2913 estimate D2E/DX2 ! ! D15 D(15,1,11,13) -97.0014 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 164.9345 estimate D2E/DX2 ! ! D17 D(1,3,6,8) -52.3824 estimate D2E/DX2 ! ! D18 D(1,3,6,9) 58.6007 estimate D2E/DX2 ! ! D19 D(4,3,6,7) 53.9423 estimate D2E/DX2 ! ! D20 D(4,3,6,8) -163.3746 estimate D2E/DX2 ! ! D21 D(4,3,6,9) -52.3915 estimate D2E/DX2 ! ! D22 D(5,3,6,7) -88.7399 estimate D2E/DX2 ! ! D23 D(5,3,6,8) 53.9432 estimate D2E/DX2 ! ! D24 D(5,3,6,9) 164.9264 estimate D2E/DX2 ! ! D25 D(3,6,9,10) 70.6499 estimate D2E/DX2 ! ! D26 D(3,6,9,13) -50.9941 estimate D2E/DX2 ! ! D27 D(3,6,9,16) -172.5431 estimate D2E/DX2 ! ! D28 D(7,6,9,10) -50.0564 estimate D2E/DX2 ! ! D29 D(7,6,9,13) -171.7004 estimate D2E/DX2 ! ! D30 D(7,6,9,16) 66.7506 estimate D2E/DX2 ! ! D31 D(8,6,9,10) -167.242 estimate D2E/DX2 ! ! D32 D(8,6,9,13) 71.114 estimate D2E/DX2 ! ! D33 D(8,6,9,16) -50.435 estimate D2E/DX2 ! ! D34 D(6,9,13,11) 14.0905 estimate D2E/DX2 ! ! D35 D(6,9,13,14) -166.619 estimate D2E/DX2 ! ! D36 D(10,9,13,11) -97.0266 estimate D2E/DX2 ! ! D37 D(10,9,13,14) 82.2639 estimate D2E/DX2 ! ! D38 D(16,9,13,11) 124.8991 estimate D2E/DX2 ! ! D39 D(16,9,13,14) -55.8104 estimate D2E/DX2 ! ! D40 D(1,11,13,9) -1.1301 estimate D2E/DX2 ! ! D41 D(1,11,13,14) 179.6088 estimate D2E/DX2 ! ! D42 D(12,11,13,9) 179.6064 estimate D2E/DX2 ! ! D43 D(12,11,13,14) 0.3453 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 0.270175 1.577462 -0.136029 2 1 0 0.251020 2.380367 0.615973 3 6 0 -1.506442 0.597196 0.405001 4 1 0 -1.365325 0.471424 1.487244 5 1 0 -2.205671 1.398861 0.122444 6 6 0 -1.505694 -0.598487 -0.404951 7 1 0 -2.204148 -1.400922 -0.122675 8 1 0 -1.364348 -0.472459 -1.487150 9 6 0 0.271769 -1.577272 0.135976 10 1 0 -0.010709 -1.892908 1.151927 11 6 0 1.393788 0.666739 -0.052712 12 1 0 2.374503 1.183801 -0.096511 13 6 0 1.394503 -0.665502 0.052771 14 1 0 2.375719 -1.181542 0.096700 15 1 0 -0.012805 1.892517 -1.152027 16 1 0 0.253170 -2.379960 -0.616258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100242 0.000000 3 C 2.100000 2.512544 0.000000 4 H 2.556012 2.648726 1.098628 0.000000 5 H 2.495700 2.691144 1.100648 1.851756 0.000000 6 C 2.821486 3.605815 1.444189 2.178260 2.181171 7 H 3.872108 4.568544 2.181218 2.607900 2.810492 8 H 2.949469 3.895017 2.178207 3.120567 2.607768 9 C 3.166438 3.986695 2.821829 2.950112 3.872371 10 H 3.712303 4.314699 2.999289 2.745449 4.088207 11 C 1.448745 2.165543 2.936949 3.165805 3.677334 12 H 2.141197 2.539406 3.956937 4.123357 4.590445 13 C 2.516077 3.301828 3.183388 3.311641 4.150627 14 H 3.478445 4.179855 4.281371 4.319875 5.258163 15 H 1.100722 1.852950 2.516573 3.288551 2.583918 16 H 3.986489 4.917226 3.605921 3.895465 4.568486 6 7 8 9 10 6 C 0.000000 7 H 1.100645 0.000000 8 H 1.098643 1.851782 0.000000 9 C 2.100000 2.495629 2.555784 0.000000 10 H 2.516819 2.584151 3.288577 1.100716 0.000000 11 C 3.183059 4.150332 3.310997 2.515972 3.158411 12 H 4.281076 5.257900 4.319268 3.478370 4.088272 13 C 2.936860 3.677216 3.165420 1.448717 2.165477 14 H 3.956890 4.590363 4.123043 2.141203 2.704549 15 H 2.998656 4.087577 2.744465 3.712057 4.431439 16 H 2.512350 2.690827 2.648278 1.100233 1.852925 11 12 13 14 15 11 C 0.000000 12 H 1.109537 0.000000 13 C 1.336411 2.098238 0.000000 14 H 2.098251 2.373221 1.109510 0.000000 15 H 2.165532 2.704742 3.158404 4.088301 0.000000 16 H 3.301662 4.179783 2.165551 2.539632 4.314146 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 0.270175 1.577462 -0.136029 2 1 0 0.251020 2.380367 0.615973 3 6 0 -1.506442 0.597196 0.405001 4 1 0 -1.365325 0.471424 1.487244 5 1 0 -2.205671 1.398861 0.122444 6 6 0 -1.505694 -0.598487 -0.404951 7 1 0 -2.204148 -1.400922 -0.122675 8 1 0 -1.364348 -0.472459 -1.487150 9 6 0 0.271769 -1.577272 0.135976 10 1 0 -0.010709 -1.892908 1.151927 11 6 0 1.393788 0.666739 -0.052712 12 1 0 2.374503 1.183801 -0.096511 13 6 0 1.394503 -0.665502 0.052771 14 1 0 2.375719 -1.181542 0.096700 15 1 0 -0.012805 1.892517 -1.152027 16 1 0 0.253170 -2.379960 -0.616258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3123511 3.6033967 2.1722137 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 121.6884493038 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= 0.705D+00 DiagD=T ESCF= 10.005414 Diff= 0.567D+01 RMSDP= 0.243D+00. It= 2 PL= 0.558D-01 DiagD=T ESCF= 4.224064 Diff=-0.578D+01 RMSDP= 0.650D-02. It= 3 PL= 0.149D-01 DiagD=F ESCF= 3.806491 Diff=-0.418D+00 RMSDP= 0.278D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.751476 Diff=-0.550D-01 RMSDP= 0.306D-03. It= 5 PL= 0.645D-03 DiagD=F ESCF= 3.765345 Diff= 0.139D-01 RMSDP= 0.146D-03. It= 6 PL= 0.309D-03 DiagD=F ESCF= 3.765218 Diff=-0.127D-03 RMSDP= 0.144D-03. It= 7 PL= 0.278D-04 DiagD=F ESCF= 3.765136 Diff=-0.816D-04 RMSDP= 0.112D-04. It= 8 PL= 0.105D-04 DiagD=F ESCF= 3.765174 Diff= 0.379D-04 RMSDP= 0.597D-05. It= 9 PL= 0.544D-05 DiagD=F ESCF= 3.765174 Diff=-0.184D-06 RMSDP= 0.665D-05. It= 10 PL= 0.731D-06 DiagD=F ESCF= 3.765174 Diff=-0.153D-06 RMSDP= 0.589D-06. It= 11 PL= 0.364D-06 DiagD=F ESCF= 3.765174 Diff= 0.695D-07 RMSDP= 0.322D-06. 3-point extrapolation. It= 12 PL= 0.211D-06 DiagD=F ESCF= 3.765174 Diff=-0.522D-09 RMSDP= 0.368D-06. It= 13 PL= 0.195D-05 DiagD=F ESCF= 3.765174 Diff=-0.104D-07 RMSDP= 0.125D-05. It= 14 PL= 0.842D-06 DiagD=F ESCF= 3.765174 Diff= 0.141D-07 RMSDP= 0.729D-06. It= 15 PL= 0.494D-06 DiagD=F ESCF= 3.765174 Diff=-0.264D-08 RMSDP= 0.944D-06. It= 16 PL= 0.897D-07 DiagD=F ESCF= 3.765174 Diff=-0.289D-08 RMSDP= 0.321D-07. Energy= 0.138370301452 NIter= 17. Dipole moment= -0.059611 0.000013 -0.000061 ********************************************************************** 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 -- -1.32526 -1.16159 -1.09289 -0.89510 -0.81732 Alpha occ. eigenvalues -- -0.67606 -0.59055 -0.55540 -0.51612 -0.51491 Alpha occ. eigenvalues -- -0.51290 -0.49226 -0.46334 -0.45237 -0.35637 Alpha occ. eigenvalues -- -0.35489 -0.31453 Alpha virt. eigenvalues -- 0.03006 0.05368 0.06366 0.15566 0.16111 Alpha virt. eigenvalues -- 0.16624 0.17404 0.17891 0.17926 0.18276 Alpha virt. eigenvalues -- 0.18498 0.18926 0.19489 0.19516 0.20113 Alpha virt. eigenvalues -- 0.21197 0.22404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174451 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.902428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.177746 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.902200 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.908834 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177746 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.908836 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902211 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.174472 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900480 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.146402 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887452 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.146394 0.000000 0.000000 0.000000 14 H 0.000000 0.887440 0.000000 0.000000 15 H 0.000000 0.000000 0.900480 0.000000 16 H 0.000000 0.000000 0.000000 0.902429 Mulliken atomic charges: 1 1 C -0.174451 2 H 0.097572 3 C -0.177746 4 H 0.097800 5 H 0.091166 6 C -0.177746 7 H 0.091164 8 H 0.097789 9 C -0.174472 10 H 0.099520 11 C -0.146402 12 H 0.112548 13 C -0.146394 14 H 0.112560 15 H 0.099520 16 H 0.097571 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.022642 2 H 0.000000 3 C 0.011220 4 H 0.000000 5 H 0.000000 6 C 0.011207 7 H 0.000000 8 H 0.000000 9 C 0.022619 10 H 0.000000 11 C -0.033854 12 H 0.000000 13 C -0.033834 14 H 0.000000 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 -0.066766499 -0.036877633 0.020341728 2 1 -0.000005900 -0.000006099 -0.000002927 3 6 0.066782378 0.036815330 -0.020350590 4 1 -0.000000804 -0.000007068 -0.000004522 5 1 0.000011548 0.000000920 0.000001482 6 6 0.066807500 -0.036768849 0.020341469 7 1 0.000008105 0.000002329 -0.000000493 8 1 -0.000010884 0.000004759 0.000007895 9 6 -0.066814982 0.036807129 -0.020333348 10 1 -0.000003534 0.000005444 0.000001545 11 6 0.000004831 0.000045170 -0.000015894 12 1 -0.000011648 0.000000021 0.000001952 13 6 -0.000008514 -0.000011325 0.000013157 14 1 0.000001128 -0.000005312 -0.000000687 15 1 0.000006923 -0.000003505 0.000000591 16 1 0.000000353 -0.000001311 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.066814982 RMS 0.022786296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075789365 RMS 0.011595065 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00074737 RMS(Int)= 0.00012876 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269123 1.576709 -0.135734 2 1 0 0.249856 2.379576 0.616306 3 6 0 -1.505445 0.597754 0.404734 4 1 0 -1.364336 0.472029 1.486984 5 1 0 -2.204451 1.399584 0.122095 6 6 0 -1.505140 -0.598056 -0.405062 7 1 0 -2.203812 -1.400281 -0.122730 8 1 0 -1.363795 -0.472106 -1.487270 9 6 0 0.271882 -1.577453 0.136018 10 1 0 -0.010571 -1.893019 1.151997 11 6 0 1.393174 0.666435 -0.052631 12 1 0 2.373662 1.183918 -0.096527 13 6 0 1.394469 -0.665734 0.052779 14 1 0 2.375807 -1.181547 0.096634 15 1 0 -0.014022 1.891693 -1.151707 16 1 0 0.253101 -2.380187 -0.616163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100242 0.000000 3 C 2.097510 2.510127 0.000000 4 H 2.553766 2.646211 1.098628 0.000000 5 H 2.493274 2.688541 1.100648 1.851775 0.000000 6 C 2.819601 3.604094 1.444205 2.178244 2.181168 7 H 3.870148 4.566616 2.181302 2.607958 2.810548 8 H 2.948002 3.893712 2.178151 3.120509 2.607676 9 C 3.165848 3.986131 2.821811 2.950033 3.872358 10 H 3.711535 4.313915 2.999500 2.745606 4.088403 11 C 1.448791 2.165526 2.935284 3.164185 3.675723 12 H 2.141239 2.539347 3.955037 4.121520 4.588401 13 C 2.516046 3.301759 3.182730 3.310960 4.150008 14 H 3.478518 4.179872 4.280766 4.319267 5.257533 15 H 1.100722 1.852979 2.514186 3.286561 2.581225 16 H 3.985987 4.916741 3.605945 3.895442 4.568506 6 7 8 9 10 6 C 0.000000 7 H 1.100645 0.000000 8 H 1.098643 1.851784 0.000000 9 C 2.099950 2.495475 2.555835 0.000000 10 H 2.516962 2.584188 3.288760 1.100716 0.000000 11 C 3.181724 4.149040 3.309886 2.515535 3.157916 12 H 4.279688 5.256618 4.318005 3.478035 4.087899 13 C 2.936312 3.676682 3.165006 1.448573 2.165329 14 H 3.956502 4.590085 4.122704 2.141214 2.704586 15 H 2.996625 4.085470 2.742633 3.711462 4.430701 16 H 2.512362 2.690745 2.648387 1.100233 1.852902 11 12 13 14 15 11 C 0.000000 12 H 1.109537 0.000000 13 C 1.336333 2.098171 0.000000 14 H 2.098306 2.373339 1.109510 0.000000 15 H 2.165508 2.704697 3.158333 4.088330 0.000000 16 H 3.301400 4.179670 2.165538 2.539823 4.313597 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 -0.264048 1.577620 0.135739 2 1 0 -0.242196 2.380421 -0.616301 3 6 0 1.507358 0.592955 -0.404728 4 1 0 1.365845 0.467686 -1.486979 5 1 0 2.208943 1.392530 -0.122089 6 6 0 1.503202 -0.602847 0.405067 7 1 0 2.199287 -1.407318 0.122736 8 1 0 1.362264 -0.476443 1.487275 9 6 0 -0.276964 -1.576517 -0.136013 10 1 0 0.004471 -1.892991 -1.151992 11 6 0 -1.391024 0.670970 0.052636 12 1 0 -2.369841 1.191607 0.096533 13 6 0 -1.396609 -0.661187 -0.052774 14 1 0 -2.379604 -1.173838 -0.096628 15 1 0 0.020110 1.891691 1.151712 16 1 0 -0.260768 -2.379307 0.616169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3134205 3.6060252 2.1733800 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 121.7092870830 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= 0.813D+00 DiagD=T ESCF= 137.809072 Diff= 0.133D+03 RMSDP= 0.243D+00. It= 2 PL= 0.299D+00 DiagD=T ESCF= 42.028090 Diff=-0.958D+02 RMSDP= 0.726D-01. It= 3 PL= 0.216D+00 DiagD=T ESCF= 16.838159 Diff=-0.252D+02 RMSDP= 0.765D-01. It= 4 PL= 0.171D+00 DiagD=T ESCF= -2.167030 Diff=-0.190D+02 RMSDP= 0.250D-01. It= 5 PL= 0.159D+00 DiagD=T ESCF= 4.543769 Diff= 0.671D+01 RMSDP= 0.112D-01. It= 6 PL= 0.159D+00 DiagD=T ESCF= 4.013267 Diff=-0.531D+00 RMSDP= 0.173D-01. It= 7 PL= 0.182D+00 DiagD=T ESCF= 3.034290 Diff=-0.979D+00 RMSDP= 0.367D-02. It= 8 PL= 0.134D+00 DiagD=T ESCF= 3.777424 Diff= 0.743D+00 RMSDP= 0.285D-02. It= 9 PL= 0.101D+00 DiagD=T ESCF= 3.924946 Diff= 0.148D+00 RMSDP= 0.505D-02. It= 10 PL= 0.805D-01 DiagD=T ESCF= 4.010046 Diff= 0.851D-01 RMSDP= 0.177D-02. It= 11 PL= 0.366D-01 DiagD=F ESCF= 3.833298 Diff=-0.177D+00 RMSDP= 0.124D-02. It= 12 PL= 0.815D-02 DiagD=F ESCF= 3.757672 Diff=-0.756D-01 RMSDP= 0.922D-03. It= 13 PL= 0.315D-02 DiagD=F ESCF= 3.754403 Diff=-0.327D-02 RMSDP= 0.250D-03. It= 14 PL= 0.191D-02 DiagD=F ESCF= 3.755068 Diff= 0.665D-03 RMSDP= 0.150D-03. It= 15 PL= 0.121D-02 DiagD=F ESCF= 3.754956 Diff=-0.112D-03 RMSDP= 0.279D-03. It= 16 PL= 0.556D-04 DiagD=F ESCF= 3.754720 Diff=-0.236D-03 RMSDP= 0.674D-05. It= 17 PL= 0.350D-04 DiagD=F ESCF= 3.754871 Diff= 0.152D-03 RMSDP= 0.362D-05. It= 18 PL= 0.207D-04 DiagD=F ESCF= 3.754871 Diff=-0.821D-07 RMSDP= 0.487D-05. It= 19 PL= 0.603D-05 DiagD=F ESCF= 3.754871 Diff=-0.919D-07 RMSDP= 0.420D-06. It= 20 PL= 0.359D-05 DiagD=F ESCF= 3.754871 Diff= 0.501D-07 RMSDP= 0.260D-06. It= 21 PL= 0.219D-05 DiagD=F ESCF= 3.754871 Diff=-0.342D-09 RMSDP= 0.453D-06. It= 22 PL= 0.235D-06 DiagD=F ESCF= 3.754871 Diff=-0.635D-09 RMSDP= 0.253D-07. Energy= 0.137991679204 NIter= 23. Dipole moment= 0.059634 0.000194 0.000033 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066827428 -0.036909299 0.020359037 2 1 0.000047171 0.000043822 -0.000012171 3 6 0.066876120 0.036856747 -0.020344240 4 1 -0.000044997 -0.000028862 0.000021359 5 1 -0.000069790 -0.000020126 0.000021011 6 6 0.066760771 -0.036875547 0.020335261 7 1 -0.000004091 0.000016135 -0.000004853 8 1 -0.000003386 -0.000002955 0.000006168 9 6 -0.066909185 0.036737350 -0.020335901 10 1 -0.000017044 0.000001488 0.000003560 11 6 0.000075290 0.000173860 -0.000022456 12 1 -0.000015799 0.000005398 -0.000000089 13 6 0.000069321 -0.000035962 0.000013363 14 1 0.000000526 0.000001090 -0.000006114 15 1 0.000057358 0.000040284 -0.000032204 16 1 0.000005162 -0.000003426 -0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.066909185 RMS 0.022802516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075796088 RMS 0.011586943 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00074737 RMS(Int)= 0.00012877 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270287 1.577642 -0.136071 2 1 0 0.250950 2.380593 0.615878 3 6 0 -1.505887 0.596766 0.405111 4 1 0 -1.364772 0.471071 1.487364 5 1 0 -2.205335 1.398220 0.122499 6 6 0 -1.504697 -0.599043 -0.404684 7 1 0 -2.202927 -1.401644 -0.122326 8 1 0 -1.363359 -0.473063 -1.486890 9 6 0 0.270717 -1.576520 0.135681 10 1 0 -0.011926 -1.892086 1.151607 11 6 0 1.393753 0.666972 -0.052720 12 1 0 2.374591 1.183806 -0.096444 13 6 0 1.393889 -0.665198 0.052690 14 1 0 2.374879 -1.181660 0.096717 15 1 0 -0.012668 1.892628 -1.152097 16 1 0 0.252006 -2.379171 -0.616592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100242 0.000000 3 C 2.099950 2.512556 0.000000 4 H 2.556063 2.648834 1.098628 0.000000 5 H 2.495546 2.691062 1.100648 1.851758 0.000000 6 C 2.821467 3.605839 1.444205 2.178203 2.181255 7 H 3.872095 4.568564 2.181214 2.607809 2.810548 8 H 2.949390 3.894994 2.178191 3.120509 2.607826 9 C 3.165847 3.986192 2.819944 2.948644 3.870412 10 H 3.711707 4.314151 2.997258 2.743617 4.086101 11 C 1.448601 2.165530 2.936401 3.165391 3.676800 12 H 2.141208 2.539597 3.956549 4.123018 4.590166 13 C 2.515640 3.301566 3.182052 3.310531 4.149335 14 H 3.478109 4.179743 4.279982 4.318612 5.256881 15 H 1.100722 1.852927 2.516716 3.288733 2.583955 16 H 3.985926 4.916741 3.604201 3.894160 4.566559 6 7 8 9 10 6 C 0.000000 7 H 1.100645 0.000000 8 H 1.098643 1.851802 0.000000 9 C 2.097510 2.493203 2.553538 0.000000 10 H 2.514432 2.581458 3.286588 1.100716 0.000000 11 C 3.182402 4.149713 3.310316 2.515941 3.158340 12 H 4.280471 5.257270 4.318660 3.478443 4.088301 13 C 2.935195 3.675604 3.163801 1.448762 2.165454 14 H 3.954991 4.588320 4.121206 2.141245 2.704503 15 H 2.998867 4.087773 2.744622 3.711289 4.430701 16 H 2.509933 2.688224 2.645764 1.100233 1.852954 11 12 13 14 15 11 C 0.000000 12 H 1.109537 0.000000 13 C 1.336333 2.098293 0.000000 14 H 2.098184 2.373339 1.109510 0.000000 15 H 2.165383 2.704780 3.157909 4.087929 0.000000 16 H 3.301594 4.179800 2.165534 2.539573 4.313361 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 -0.275365 -1.576712 -0.136066 2 1 0 -0.258612 -2.379721 0.615883 3 6 0 1.503955 -0.601555 0.405117 4 1 0 1.363246 -0.475407 1.487370 5 1 0 2.200821 -1.405256 0.122504 6 6 0 1.506612 0.594251 -0.404679 7 1 0 2.207421 1.394601 -0.122321 8 1 0 1.364870 0.468727 -1.486884 9 6 0 -0.265648 1.577435 0.135686 10 1 0 0.018009 1.892090 1.151613 11 6 0 -1.395896 -0.662432 -0.052715 12 1 0 -2.378391 -1.176108 -0.096439 13 6 0 -1.391746 0.669731 0.052695 14 1 0 -2.371069 1.189347 0.096722 15 1 0 0.006575 -1.892607 -1.152092 16 1 0 -0.244354 2.380022 -0.616586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3134173 3.6060275 2.1733801 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 121.7092866641 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= 0.119D+01 DiagD=T ESCF= 133.236122 Diff= 0.129D+03 RMSDP= 0.243D+00. It= 2 PL= 0.321D+00 DiagD=T ESCF= 39.263745 Diff=-0.940D+02 RMSDP= 0.723D-01. It= 3 PL= 0.224D+00 DiagD=T ESCF= 14.212126 Diff=-0.251D+02 RMSDP= 0.710D-01. It= 4 PL= 0.486D-01 DiagD=T ESCF= -4.651274 Diff=-0.189D+02 RMSDP= 0.194D-01. It= 5 PL= 0.117D-01 DiagD=F ESCF= 4.037812 Diff= 0.869D+01 RMSDP= 0.592D-02. It= 6 PL= 0.279D-02 DiagD=F ESCF= 3.851292 Diff=-0.187D+00 RMSDP= 0.528D-02. It= 7 PL= 0.128D-02 DiagD=F ESCF= 3.738029 Diff=-0.113D+00 RMSDP= 0.123D-02. It= 8 PL= 0.819D-03 DiagD=F ESCF= 3.759975 Diff= 0.219D-01 RMSDP= 0.795D-03. 3-point extrapolation. It= 9 PL= 0.493D-03 DiagD=F ESCF= 3.756653 Diff=-0.332D-02 RMSDP= 0.113D-02. It= 10 PL= 0.220D-02 DiagD=F ESCF= 3.748039 Diff=-0.861D-02 RMSDP= 0.171D-02. It= 11 PL= 0.891D-03 DiagD=F ESCF= 3.760950 Diff= 0.129D-01 RMSDP= 0.869D-03. It= 12 PL= 0.551D-03 DiagD=F ESCF= 3.757011 Diff=-0.394D-02 RMSDP= 0.129D-02. It= 13 PL= 0.665D-04 DiagD=F ESCF= 3.751720 Diff=-0.529D-02 RMSDP= 0.532D-04. It= 14 PL= 0.464D-04 DiagD=F ESCF= 3.754874 Diff= 0.315D-02 RMSDP= 0.226D-04. It= 15 PL= 0.179D-04 DiagD=F ESCF= 3.754871 Diff=-0.295D-05 RMSDP= 0.206D-04. It= 16 PL= 0.314D-05 DiagD=F ESCF= 3.754870 Diff=-0.163D-05 RMSDP= 0.201D-05. It= 17 PL= 0.292D-05 DiagD=F ESCF= 3.754870 Diff= 0.682D-06 RMSDP= 0.146D-05. It= 18 PL= 0.146D-05 DiagD=F ESCF= 3.754870 Diff=-0.117D-07 RMSDP= 0.178D-05. It= 19 PL= 0.152D-06 DiagD=F ESCF= 3.754870 Diff=-0.114D-07 RMSDP= 0.103D-06. It= 20 PL= 0.198D-06 DiagD=F ESCF= 3.754870 Diff= 0.531D-08 RMSDP= 0.103D-06. It= 21 PL= 0.107D-06 DiagD=F ESCF= 3.754870 Diff=-0.536D-10 RMSDP= 0.147D-06. It= 22 PL= 0.222D-07 DiagD=F ESCF= 3.754870 Diff=-0.727D-10 RMSDP= 0.104D-07. Energy= 0.137991648987 NIter= 23. Dipole moment= 0.059634 0.000169 -0.000089 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066860759 -0.036807952 0.020344266 2 1 -0.000001099 -0.000003984 -0.000002555 3 6 0.066735602 0.036921913 -0.020344424 4 1 0.000006690 0.000000651 -0.000002793 5 1 -0.000000643 -0.000012919 0.000005841 6 6 0.066901281 -0.036810133 0.020335202 7 1 -0.000073277 0.000023298 -0.000020039 8 1 -0.000055114 0.000026537 -0.000018008 9 6 -0.066875947 0.036838808 -0.020350577 10 1 0.000046899 -0.000038274 0.000034284 11 6 0.000082624 0.000069925 -0.000016090 12 1 -0.000012249 -0.000006368 0.000007375 13 6 0.000062090 -0.000140021 0.000019728 14 1 -0.000003018 -0.000010699 0.000001345 15 1 -0.000006598 0.000000451 -0.000001421 16 1 0.000053517 -0.000051233 0.000007867 ------------------------------------------------------------------- Cartesian Forces: Max 0.066901281 RMS 0.022802513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075790046 RMS 0.011586937 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.00059 0.00641 0.00799 0.00994 0.01868 Eigenvalues --- 0.01986 0.02193 0.03597 0.04346 0.05092 Eigenvalues --- 0.05139 0.05327 0.05997 0.06293 0.06680 Eigenvalues --- 0.07451 0.07900 0.07955 0.08761 0.09232 Eigenvalues --- 0.09489 0.11082 0.11222 0.15999 0.16011 Eigenvalues --- 0.18847 0.19317 0.22053 0.32649 0.32652 Eigenvalues --- 0.33605 0.33607 0.33625 0.33626 0.33671 Eigenvalues --- 0.33673 0.33840 0.33842 0.36902 0.37314 Eigenvalues --- 0.38508 0.561031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01163 0.60896 -0.03574 -0.01370 -0.00902 R6 R7 R8 R9 R10 1 -0.01048 -0.05453 -0.01063 -0.00911 0.60318 R11 R12 R13 R14 R15 1 -0.01379 -0.03535 -0.01175 0.00188 -0.01911 R16 A1 A2 A3 A4 1 0.00187 -0.06222 0.02492 0.03650 -0.01085 A5 A6 A7 A8 A9 1 -0.06947 0.03945 -0.04922 -0.06050 -0.06168 A10 A11 A12 A13 A14 1 0.02770 0.04764 0.03227 0.03250 0.04790 A15 A16 A17 A18 A19 1 -0.06131 0.02786 -0.06126 -0.04990 -0.06993 A20 A21 A22 A23 A24 1 -0.01003 -0.06329 0.03982 0.03646 0.02504 A25 A26 A27 A28 A29 1 -0.02404 0.04941 -0.02533 0.04993 -0.02420 A30 D1 D2 D3 D4 1 -0.02569 -0.04077 -0.04201 -0.04825 -0.04962 D5 D6 D7 D8 D9 1 -0.05086 -0.05709 -0.04592 -0.04716 -0.05340 D10 D11 D12 D13 D14 1 -0.08395 -0.08771 -0.01341 -0.01717 0.05776 D15 D16 D17 D18 D19 1 0.05400 -0.13045 0.04526 -0.03286 -0.05278 D20 D21 D22 D23 D24 1 0.12293 0.04481 -0.22744 -0.05173 -0.12985 D25 D26 D27 D28 D29 1 -0.05458 -0.05878 -0.04986 -0.04839 -0.05258 D30 D31 D32 D33 D34 1 -0.04366 -0.04697 -0.05116 -0.04224 -0.01571 D35 D36 D37 D38 D39 1 -0.01246 0.05529 0.05854 -0.08698 -0.08373 D40 D41 D42 D43 1 0.00190 -0.00153 -0.00206 -0.00549 RFO step: Lambda0=9.538603201D-02 Lambda=-2.90407550D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.02104908 RMS(Int)= 0.00078798 Iteration 2 RMS(Cart)= 0.00069342 RMS(Int)= 0.00046846 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00046846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07916 -0.00001 0.00000 -0.00298 -0.00298 2.07618 R2 3.96843 -0.07578 0.00000 0.11122 0.11102 4.07945 R3 2.73773 -0.00298 0.00000 -0.01124 -0.01110 2.72664 R4 2.08006 0.00000 0.00000 -0.00350 -0.00350 2.07657 R5 2.07611 0.00000 0.00000 -0.00231 -0.00231 2.07380 R6 2.07992 -0.00001 0.00000 -0.00270 -0.00270 2.07722 R7 2.72912 0.00096 0.00000 -0.01299 -0.01290 2.71622 R8 2.07992 -0.00001 0.00000 -0.00264 -0.00264 2.07727 R9 2.07613 -0.00001 0.00000 -0.00228 -0.00228 2.07386 R10 3.96843 -0.07579 0.00000 0.10562 0.10542 4.07385 R11 2.08005 0.00000 0.00000 -0.00345 -0.00345 2.07660 R12 2.73768 -0.00295 0.00000 -0.01113 -0.01099 2.72669 R13 2.07914 0.00000 0.00000 -0.00293 -0.00293 2.07621 R14 2.09672 -0.00001 0.00000 0.00047 0.00047 2.09719 R15 2.52545 -0.00461 0.00000 -0.00691 -0.00668 2.51877 R16 2.09667 0.00000 0.00000 0.00048 0.00048 2.09715 A1 1.72119 -0.00202 0.00000 -0.03072 -0.03038 1.69081 A2 2.01855 0.00137 0.00000 0.01625 0.01573 2.03428 A3 2.00152 0.00018 0.00000 0.01955 0.01851 2.02003 A4 1.92611 0.00183 0.00000 -0.00328 -0.00366 1.92246 A5 1.72532 0.00080 0.00000 -0.02857 -0.02853 1.69680 A6 2.01795 -0.00201 0.00000 0.00875 0.00852 2.02647 A7 1.77069 0.00194 0.00000 -0.01514 -0.01519 1.75550 A8 1.70251 -0.00509 0.00000 -0.04804 -0.04745 1.65505 A9 1.81475 0.00421 0.00000 -0.02264 -0.02248 1.79227 A10 2.00190 0.00056 0.00000 0.01922 0.01776 2.01966 A11 2.04612 -0.00251 0.00000 0.01623 0.01549 2.06160 A12 2.04809 0.00122 0.00000 0.01841 0.01662 2.06471 A13 2.04817 0.00123 0.00000 0.01830 0.01653 2.06470 A14 2.04602 -0.00251 0.00000 0.01615 0.01541 2.06143 A15 1.81508 0.00419 0.00000 -0.02220 -0.02203 1.79305 A16 2.00193 0.00056 0.00000 0.01924 0.01777 2.01970 A17 1.70243 -0.00508 0.00000 -0.04812 -0.04754 1.65489 A18 1.77042 0.00195 0.00000 -0.01524 -0.01529 1.75513 A19 1.72560 0.00080 0.00000 -0.02853 -0.02850 1.69710 A20 1.92604 0.00183 0.00000 -0.00233 -0.00271 1.92334 A21 1.72098 -0.00202 0.00000 -0.03097 -0.03063 1.69035 A22 2.01792 -0.00201 0.00000 0.00859 0.00839 2.02630 A23 2.00150 0.00018 0.00000 0.01947 0.01843 2.01993 A24 2.01861 0.00137 0.00000 0.01596 0.01546 2.03406 A25 1.97176 0.00319 0.00000 -0.00287 -0.00289 1.96888 A26 2.25444 -0.00636 0.00000 0.00627 0.00629 2.26073 A27 2.05692 0.00316 0.00000 -0.00341 -0.00342 2.05350 A28 2.25431 -0.00635 0.00000 0.00656 0.00658 2.26089 A29 1.97184 0.00319 0.00000 -0.00305 -0.00307 1.96877 A30 2.05698 0.00315 0.00000 -0.00352 -0.00353 2.05344 D1 -0.88020 0.00085 0.00000 -0.02916 -0.02917 -0.90937 D2 1.16513 0.00043 0.00000 -0.02699 -0.02706 1.13807 D3 -3.01148 0.00114 0.00000 -0.03174 -0.03149 -3.04298 D4 1.24130 0.00209 0.00000 -0.02818 -0.02844 1.21285 D5 -2.99655 0.00167 0.00000 -0.02601 -0.02634 -3.02289 D6 -0.88998 0.00238 0.00000 -0.03077 -0.03077 -0.92075 D7 -2.91887 0.00097 0.00000 -0.03472 -0.03500 -2.95388 D8 -0.87354 0.00055 0.00000 -0.03255 -0.03290 -0.90644 D9 1.23303 0.00126 0.00000 -0.03731 -0.03733 1.19570 D10 -0.97360 0.00124 0.00000 -0.03343 -0.03380 -1.00741 D11 2.18033 0.00149 0.00000 -0.03215 -0.03256 2.14777 D12 -2.90785 0.00178 0.00000 -0.00224 -0.00237 -2.91022 D13 0.24609 0.00202 0.00000 -0.00096 -0.00112 0.24496 D14 1.43625 0.00074 0.00000 0.03060 0.03079 1.46705 D15 -1.69299 0.00098 0.00000 0.03188 0.03204 -1.66096 D16 2.87865 0.00410 0.00000 -0.04885 -0.04946 2.82919 D17 -0.91425 0.00320 0.00000 0.04028 0.04027 -0.87397 D18 1.02278 0.00712 0.00000 0.01489 0.01434 1.03711 D19 0.94147 0.00018 0.00000 -0.02332 -0.02339 0.91808 D20 -2.85143 -0.00072 0.00000 0.06581 0.06635 -2.78508 D21 -0.91440 0.00320 0.00000 0.04042 0.04041 -0.87399 D22 -1.54880 0.00107 0.00000 -0.11272 -0.11340 -1.66220 D23 0.94149 0.00018 0.00000 -0.02358 -0.02366 0.91783 D24 2.87851 0.00410 0.00000 -0.04898 -0.04959 2.82891 D25 1.23307 0.00127 0.00000 -0.03861 -0.03864 1.19444 D26 -0.89002 0.00239 0.00000 -0.03229 -0.03229 -0.92231 D27 -3.01144 0.00114 0.00000 -0.03319 -0.03294 -3.04438 D28 -0.87365 0.00056 0.00000 -0.03382 -0.03417 -0.90782 D29 -2.99674 0.00167 0.00000 -0.02751 -0.02783 -3.02456 D30 1.16502 0.00043 0.00000 -0.02841 -0.02847 1.13655 D31 -2.91892 0.00098 0.00000 -0.03598 -0.03627 -2.95519 D32 1.24117 0.00209 0.00000 -0.02966 -0.02993 1.21125 D33 -0.88026 0.00085 0.00000 -0.03056 -0.03057 -0.91082 D34 0.24593 0.00203 0.00000 0.00024 0.00008 0.24600 D35 -2.90805 0.00178 0.00000 -0.00157 -0.00170 -2.90975 D36 -1.69343 0.00099 0.00000 0.03252 0.03266 -1.66077 D37 1.43578 0.00074 0.00000 0.03071 0.03089 1.46667 D38 2.17990 0.00150 0.00000 -0.03081 -0.03121 2.14869 D39 -0.97408 0.00125 0.00000 -0.03261 -0.03298 -1.00706 D40 -0.01972 0.00143 0.00000 0.00484 0.00474 -0.01498 D41 3.13476 0.00169 0.00000 0.00671 0.00658 3.14134 D42 3.13472 0.00169 0.00000 0.00616 0.00603 3.14075 D43 0.00603 0.00195 0.00000 0.00804 0.00787 0.01389 Item Value Threshold Converged? Maximum Force 0.075789 0.000450 NO RMS Force 0.011595 0.000300 NO Maximum Displacement 0.062368 0.001800 NO RMS Displacement 0.021050 0.001200 NO Predicted change in Energy= 1.766515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288946 1.578855 -0.146482 2 1 0 0.245375 2.373985 0.610444 3 6 0 -1.539446 0.581299 0.421031 4 1 0 -1.368186 0.442883 1.496120 5 1 0 -2.192475 1.421772 0.146368 6 6 0 -1.537871 -0.583770 -0.420768 7 1 0 -2.189641 -1.425490 -0.146823 8 1 0 -1.365880 -0.444811 -1.495700 9 6 0 0.289214 -1.577433 0.146517 10 1 0 -0.019458 -1.866234 1.160852 11 6 0 1.401827 0.664726 -0.058441 12 1 0 2.384763 1.177347 -0.110172 13 6 0 1.401885 -0.663072 0.057777 14 1 0 2.384879 -1.175543 0.109479 15 1 0 -0.020430 1.867843 -1.160529 16 1 0 0.246001 -2.373042 -0.609951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098666 0.000000 3 C 2.158751 2.536766 0.000000 4 H 2.595122 2.667799 1.097408 0.000000 5 H 2.503575 2.658042 1.099219 1.859975 0.000000 6 C 2.844194 3.604397 1.437363 2.181116 2.184571 7 H 3.894802 4.575889 2.184585 2.620089 2.862319 8 H 2.941779 3.870090 2.181029 3.120736 2.619882 9 C 3.169859 3.978801 2.842442 2.941101 3.892816 10 H 3.697685 4.283987 2.974578 2.695087 4.069664 11 C 1.442874 2.169413 2.981264 3.184155 3.678868 12 H 2.134239 2.555036 4.004605 4.147799 4.590933 13 C 2.511293 3.296463 3.214318 3.311384 4.156182 14 H 3.470614 4.174637 4.310903 4.315967 5.263039 15 H 1.098872 1.860961 2.542427 3.302233 2.573857 16 H 3.979213 4.901390 3.602620 3.869181 4.573707 6 7 8 9 10 6 C 0.000000 7 H 1.099246 0.000000 8 H 1.097438 1.860049 0.000000 9 C 2.155787 2.500771 2.592112 0.000000 10 H 2.540042 2.571762 3.300085 1.098890 0.000000 11 C 3.214319 4.156375 3.310133 2.511413 3.148411 12 H 4.311039 5.263200 4.314905 3.470740 4.081565 13 C 2.979507 3.677254 3.181423 1.442903 2.164392 14 H 4.002415 4.588507 4.144727 2.134175 2.713536 15 H 2.976622 4.071746 2.696469 3.697861 4.396833 16 H 2.533670 2.654184 2.664730 1.098683 1.860931 11 12 13 14 15 11 C 0.000000 12 H 1.109784 0.000000 13 C 1.332875 2.093179 0.000000 14 H 2.093127 2.363121 1.109764 0.000000 15 H 2.164463 2.713851 3.148457 4.081744 0.000000 16 H 3.296685 4.174846 2.169314 2.554679 4.284766 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 -0.294996 -1.578608 -0.139224 2 1 0 -0.253526 -2.370428 0.621280 3 6 0 1.536398 -0.583762 0.423343 4 1 0 1.365802 -0.439992 1.497835 5 1 0 2.186939 -1.427345 0.152333 6 6 0 1.537969 0.577487 -0.423717 7 1 0 2.192225 1.418558 -0.153735 8 1 0 1.365313 0.434163 -1.497970 9 6 0 -0.286110 1.578961 0.139493 10 1 0 0.023642 1.871457 1.152439 11 6 0 -1.405220 -0.660891 -0.055061 12 1 0 -2.389640 -1.170909 -0.104243 13 6 0 -1.401430 0.667414 0.055150 14 1 0 -2.382932 1.182941 0.104762 15 1 0 0.013298 -1.873069 -1.152026 16 1 0 -0.240795 2.371012 -0.620576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3179679 3.5127172 2.1493185 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 121.3577267158 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= 0.701D+00 DiagD=T ESCF= 9.962116 Diff= 0.563D+01 RMSDP= 0.243D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 4.635381 Diff=-0.533D+01 RMSDP= 0.595D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 4.268540 Diff=-0.367D+00 RMSDP= 0.257D-02. It= 4 PL= 0.169D-02 DiagD=F ESCF= 4.219628 Diff=-0.489D-01 RMSDP= 0.251D-03. It= 5 PL= 0.739D-03 DiagD=F ESCF= 4.232736 Diff= 0.131D-01 RMSDP= 0.115D-03. It= 6 PL= 0.329D-03 DiagD=F ESCF= 4.232649 Diff=-0.871D-04 RMSDP= 0.104D-03. It= 7 PL= 0.335D-04 DiagD=F ESCF= 4.232602 Diff=-0.470D-04 RMSDP= 0.119D-04. It= 8 PL= 0.146D-04 DiagD=F ESCF= 4.232621 Diff= 0.189D-04 RMSDP= 0.707D-05. 3-point extrapolation. It= 9 PL= 0.656D-05 DiagD=F ESCF= 4.232621 Diff=-0.246D-06 RMSDP= 0.847D-05. It= 10 PL= 0.397D-04 DiagD=F ESCF= 4.232618 Diff=-0.269D-05 RMSDP= 0.210D-04. It= 11 PL= 0.189D-04 DiagD=F ESCF= 4.232622 Diff= 0.377D-05 RMSDP= 0.126D-04. It= 12 PL= 0.103D-04 DiagD=F ESCF= 4.232621 Diff=-0.769D-06 RMSDP= 0.160D-04. It= 13 PL= 0.181D-05 DiagD=F ESCF= 4.232620 Diff=-0.830D-06 RMSDP= 0.137D-05. It= 14 PL= 0.107D-05 DiagD=F ESCF= 4.232621 Diff= 0.393D-06 RMSDP= 0.847D-06. 3-point extrapolation. It= 15 PL= 0.631D-06 DiagD=F ESCF= 4.232621 Diff=-0.344D-08 RMSDP= 0.127D-05. It= 16 PL= 0.274D-05 DiagD=F ESCF= 4.232621 Diff=-0.770D-08 RMSDP= 0.151D-05. It= 17 PL= 0.109D-05 DiagD=F ESCF= 4.232621 Diff= 0.121D-07 RMSDP= 0.916D-06. It= 18 PL= 0.654D-06 DiagD=F ESCF= 4.232621 Diff=-0.402D-08 RMSDP= 0.142D-05. It= 19 PL= 0.588D-07 DiagD=F ESCF= 4.232621 Diff=-0.602D-08 RMSDP= 0.126D-07. Energy= 0.155548997604 NIter= 20. Dipole moment= 0.059831 0.000198 0.000038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.067968838 -0.035190286 0.020533246 2 1 0.000647387 0.000366570 -0.000464577 3 6 0.066428145 0.036641679 -0.021905139 4 1 -0.001386904 -0.000339603 -0.000066382 5 1 -0.000886664 -0.000462321 0.000516766 6 6 0.066563766 -0.036527493 0.021921879 7 1 -0.000959463 0.000487546 -0.000535281 8 1 -0.001450542 0.000354948 0.000049136 9 6 -0.068041072 0.035100763 -0.020566581 10 1 0.000291095 -0.001024746 0.000238595 11 6 0.002346572 0.004479630 -0.000385486 12 1 0.000528606 0.000245775 0.000118141 13 6 0.002394490 -0.004460002 0.000417569 14 1 0.000540075 -0.000252318 -0.000133122 15 1 0.000252648 0.000997986 -0.000211848 16 1 0.000700697 -0.000418127 0.000473085 ------------------------------------------------------------------- Cartesian Forces: Max 0.068041072 RMS 0.022871137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072639991 RMS 0.011135888 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.00573 0.00587 0.00770 0.01062 0.01866 Eigenvalues --- 0.02000 0.02194 0.03510 0.04524 0.04899 Eigenvalues --- 0.05015 0.05239 0.05869 0.06129 0.06650 Eigenvalues --- 0.07500 0.07929 0.08009 0.08619 0.08993 Eigenvalues --- 0.09478 0.10953 0.11009 0.15999 0.16011 Eigenvalues --- 0.18812 0.19252 0.22057 0.32649 0.32652 Eigenvalues --- 0.33605 0.33607 0.33624 0.33626 0.33670 Eigenvalues --- 0.33671 0.33839 0.33841 0.36921 0.37326 Eigenvalues --- 0.38479 0.560691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01314 0.52706 -0.02030 -0.01125 -0.01177 R6 R7 R8 R9 R10 1 -0.01074 -0.05813 -0.01112 -0.01198 0.53827 R11 R12 R13 R14 R15 1 -0.01144 -0.01981 -0.01336 0.00745 0.00562 R16 A1 A2 A3 A4 1 0.00743 -0.08745 0.02915 0.03928 -0.00185 A5 A6 A7 A8 A9 1 -0.08279 0.04315 -0.03595 -0.11457 -0.05919 A10 A11 A12 A13 A14 1 0.03123 0.03948 0.04306 0.04414 0.04021 A15 A16 A17 A18 A19 1 -0.06046 0.03160 -0.11579 -0.03733 -0.08328 A20 A21 A22 A23 A24 1 -0.00471 -0.08877 0.04460 0.03932 0.03079 A25 A26 A27 A28 A29 1 -0.01454 0.03232 -0.01769 0.03190 -0.01386 A30 D1 D2 D3 D4 1 -0.01794 -0.04889 -0.05252 -0.05653 -0.06088 D5 D6 D7 D8 D9 1 -0.06452 -0.06852 -0.05480 -0.05844 -0.06245 D10 D11 D12 D13 D14 1 -0.10481 -0.11270 -0.01057 -0.01846 0.06967 D15 D16 D17 D18 D19 1 0.06178 -0.17328 0.05241 -0.01470 -0.10834 D20 D21 D22 D23 D24 1 0.11734 0.05023 -0.33002 -0.10433 -0.17144 D25 D26 D27 D28 D29 1 -0.06305 -0.06936 -0.05744 -0.05940 -0.06571 D30 D31 D32 D33 D34 1 -0.05379 -0.05564 -0.06195 -0.05003 -0.01611 D35 D36 D37 D38 D39 1 -0.00758 0.06575 0.07429 -0.11295 -0.10442 D40 D41 D42 D43 1 0.01108 0.00214 0.00282 -0.00612 RFO step: Lambda0=7.979859060D-02 Lambda=-4.33193902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.02508432 RMS(Int)= 0.00102617 Iteration 2 RMS(Cart)= 0.00087936 RMS(Int)= 0.00055355 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00055355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 -0.00008 0.00000 -0.00293 -0.00293 2.07324 R2 4.07945 -0.07264 0.00000 0.05249 0.05224 4.13169 R3 2.72664 -0.00002 0.00000 -0.00218 -0.00197 2.72466 R4 2.07657 0.00039 0.00000 -0.00162 -0.00162 2.07495 R5 2.07380 -0.00024 0.00000 -0.00295 -0.00295 2.07085 R6 2.07722 0.00004 0.00000 -0.00216 -0.00216 2.07506 R7 2.71622 0.00074 0.00000 -0.01184 -0.01180 2.70443 R8 2.07727 0.00006 0.00000 -0.00231 -0.00231 2.07496 R9 2.07386 -0.00023 0.00000 -0.00304 -0.00304 2.07082 R10 4.07385 -0.07251 0.00000 0.05942 0.05917 4.13302 R11 2.07660 0.00041 0.00000 -0.00169 -0.00169 2.07491 R12 2.72669 0.00001 0.00000 -0.00206 -0.00186 2.72484 R13 2.07621 -0.00005 0.00000 -0.00301 -0.00301 2.07320 R14 2.09719 0.00058 0.00000 0.00279 0.00279 2.09998 R15 2.51877 0.00123 0.00000 0.00487 0.00518 2.52395 R16 2.09715 0.00059 0.00000 0.00279 0.00279 2.09994 A1 1.69081 -0.00157 0.00000 -0.03696 -0.03661 1.65420 A2 2.03428 0.00104 0.00000 0.01553 0.01501 2.04929 A3 2.02003 -0.00014 0.00000 0.01776 0.01651 2.03654 A4 1.92246 0.00219 0.00000 0.00229 0.00190 1.92436 A5 1.69680 0.00103 0.00000 -0.02918 -0.02912 1.66767 A6 2.02647 -0.00201 0.00000 0.00832 0.00815 2.03462 A7 1.75550 0.00253 0.00000 -0.00434 -0.00445 1.75104 A8 1.65505 -0.00490 0.00000 -0.06699 -0.06621 1.58884 A9 1.79227 0.00457 0.00000 -0.01841 -0.01831 1.77396 A10 2.01966 0.00038 0.00000 0.01801 0.01645 2.03611 A11 2.06160 -0.00291 0.00000 0.00965 0.00900 2.07060 A12 2.06471 0.00131 0.00000 0.02105 0.01884 2.08355 A13 2.06470 0.00129 0.00000 0.02163 0.01934 2.08403 A14 2.06143 -0.00292 0.00000 0.00997 0.00928 2.07070 A15 1.79305 0.00455 0.00000 -0.01924 -0.01914 1.77391 A16 2.01970 0.00037 0.00000 0.01824 0.01661 2.03631 A17 1.65489 -0.00485 0.00000 -0.06754 -0.06673 1.58816 A18 1.75513 0.00257 0.00000 -0.00499 -0.00510 1.75003 A19 1.69710 0.00107 0.00000 -0.02938 -0.02931 1.66779 A20 1.92334 0.00216 0.00000 0.00059 0.00019 1.92353 A21 1.69035 -0.00151 0.00000 -0.03749 -0.03712 1.65323 A22 2.02630 -0.00203 0.00000 0.00901 0.00879 2.03509 A23 2.01993 -0.00014 0.00000 0.01785 0.01655 2.03647 A24 2.03406 0.00103 0.00000 0.01638 0.01580 2.04986 A25 1.96888 0.00355 0.00000 0.00188 0.00182 1.97070 A26 2.26073 -0.00698 0.00000 -0.00253 -0.00241 2.25832 A27 2.05350 0.00343 0.00000 0.00065 0.00060 2.05410 A28 2.26089 -0.00699 0.00000 -0.00287 -0.00276 2.25813 A29 1.96877 0.00356 0.00000 0.00226 0.00221 1.97097 A30 2.05344 0.00343 0.00000 0.00062 0.00057 2.05401 D1 -0.90937 0.00080 0.00000 -0.02824 -0.02827 -0.93764 D2 1.13807 0.00044 0.00000 -0.02744 -0.02753 1.11054 D3 -3.04298 0.00134 0.00000 -0.03039 -0.02987 -3.07284 D4 1.21285 0.00199 0.00000 -0.02857 -0.02890 1.18395 D5 -3.02289 0.00163 0.00000 -0.02776 -0.02816 -3.05105 D6 -0.92075 0.00253 0.00000 -0.03071 -0.03050 -0.95125 D7 -2.95388 0.00106 0.00000 -0.03310 -0.03357 -2.98744 D8 -0.90644 0.00069 0.00000 -0.03230 -0.03283 -0.93927 D9 1.19570 0.00159 0.00000 -0.03524 -0.03517 1.16054 D10 -1.00741 0.00176 0.00000 -0.03663 -0.03699 -1.04440 D11 2.14777 0.00202 0.00000 -0.03761 -0.03800 2.10977 D12 -2.91022 0.00170 0.00000 -0.00061 -0.00074 -2.91096 D13 0.24496 0.00197 0.00000 -0.00159 -0.00176 0.24321 D14 1.46705 0.00013 0.00000 0.02962 0.02979 1.49683 D15 -1.66096 0.00039 0.00000 0.02864 0.02878 -1.63218 D16 2.82919 0.00485 0.00000 -0.06352 -0.06414 2.76504 D17 -0.87397 0.00263 0.00000 0.03499 0.03497 -0.83901 D18 1.03711 0.00743 0.00000 0.02077 0.02028 1.05740 D19 0.91808 0.00008 0.00000 -0.05049 -0.05065 0.86743 D20 -2.78508 -0.00214 0.00000 0.04801 0.04845 -2.73663 D21 -0.87399 0.00266 0.00000 0.03380 0.03377 -0.84022 D22 -1.66220 0.00224 0.00000 -0.14686 -0.14760 -1.80979 D23 0.91783 0.00002 0.00000 -0.04835 -0.04849 0.86934 D24 2.82891 0.00481 0.00000 -0.06257 -0.06317 2.76574 D25 1.19444 0.00159 0.00000 -0.03585 -0.03576 1.15867 D26 -0.92231 0.00253 0.00000 -0.03133 -0.03111 -0.95341 D27 -3.04438 0.00134 0.00000 -0.03104 -0.03052 -3.07490 D28 -0.90782 0.00070 0.00000 -0.03310 -0.03364 -0.94145 D29 -3.02456 0.00164 0.00000 -0.02858 -0.02898 -3.05354 D30 1.13655 0.00045 0.00000 -0.02829 -0.02840 1.10815 D31 -2.95519 0.00105 0.00000 -0.03392 -0.03439 -2.98958 D32 1.21125 0.00199 0.00000 -0.02939 -0.02973 1.18152 D33 -0.91082 0.00080 0.00000 -0.02911 -0.02915 -0.93997 D34 0.24600 0.00196 0.00000 -0.00007 -0.00024 0.24577 D35 -2.90975 0.00171 0.00000 0.00127 0.00114 -2.90861 D36 -1.66077 0.00037 0.00000 0.03113 0.03128 -1.62949 D37 1.46667 0.00011 0.00000 0.03247 0.03266 1.49932 D38 2.14869 0.00206 0.00000 -0.03739 -0.03781 2.11088 D39 -1.00706 0.00181 0.00000 -0.03605 -0.03644 -1.04349 D40 -0.01498 0.00120 0.00000 0.00874 0.00863 -0.00635 D41 3.14134 0.00147 0.00000 0.00734 0.00719 -3.13465 D42 3.14075 0.00148 0.00000 0.00772 0.00757 -3.13486 D43 0.01389 0.00175 0.00000 0.00631 0.00613 0.02003 Item Value Threshold Converged? Maximum Force 0.072640 0.000450 NO RMS Force 0.011136 0.000300 NO Maximum Displacement 0.085360 0.001800 NO RMS Displacement 0.025150 0.001200 NO Predicted change in Energy= 9.746551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293223 1.575081 -0.155318 2 1 0 0.217698 2.359123 0.608379 3 6 0 -1.555682 0.567913 0.434168 4 1 0 -1.363268 0.413108 1.501823 5 1 0 -2.147304 1.452445 0.163326 6 6 0 -1.554804 -0.569156 -0.434844 7 1 0 -2.145225 -1.454635 -0.164684 8 1 0 -1.360392 -0.414441 -1.502136 9 6 0 0.295000 -1.575033 0.156624 10 1 0 -0.044276 -1.835529 1.167874 11 6 0 1.408073 0.665261 -0.064724 12 1 0 2.391668 1.178869 -0.125106 13 6 0 1.408924 -0.664147 0.063920 14 1 0 2.393219 -1.176562 0.122621 15 1 0 -0.046163 1.837020 -1.166180 16 1 0 0.218814 -2.360001 -0.606022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097114 0.000000 3 C 2.186396 2.526591 0.000000 4 H 2.615389 2.661705 1.095845 0.000000 5 H 2.464294 2.571649 1.098075 1.867220 0.000000 6 C 2.844484 3.578393 1.431121 2.179956 2.189917 7 H 3.889125 4.552558 2.190179 2.622435 2.925527 8 H 2.916601 3.825873 2.180007 3.115865 2.622643 9 C 3.165522 3.960763 2.845043 2.917553 3.889797 10 H 3.673826 4.239902 2.932440 2.628236 4.030212 11 C 1.441829 2.176977 3.007028 3.193428 3.648613 12 H 2.135736 2.580144 4.033315 4.163272 4.556348 13 C 2.511373 3.294786 3.231709 3.303496 4.139638 14 H 3.472575 4.179703 4.328288 4.305861 5.246874 15 H 1.098015 1.868495 2.539762 3.298565 2.516004 16 H 3.961508 4.872874 3.578199 3.825719 4.552489 6 7 8 9 10 6 C 0.000000 7 H 1.098023 0.000000 8 H 1.095831 1.867282 0.000000 9 C 2.187098 2.464230 2.615106 0.000000 10 H 2.540492 2.516898 3.298576 1.097995 0.000000 11 C 3.231009 4.138826 3.300956 2.511344 3.143655 12 H 4.327375 5.245980 4.302650 3.472660 4.085611 13 C 3.006904 3.648165 3.191237 1.441921 2.168558 14 H 4.033187 4.556022 4.160560 2.135991 2.732796 15 H 2.932666 4.030390 2.628524 3.675365 4.351485 16 H 2.526291 2.569659 2.661224 1.097090 1.868421 11 12 13 14 15 11 C 0.000000 12 H 1.111259 0.000000 13 C 1.335618 2.097195 0.000000 14 H 2.097123 2.368423 1.111239 0.000000 15 H 2.168185 2.731303 3.144242 4.085740 0.000000 16 H 3.295384 4.180452 2.177408 2.580598 4.242519 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 0.295502 1.576509 -0.140872 2 1 0 0.219805 2.353524 0.629955 3 6 0 -1.553262 0.563680 0.439283 4 1 0 -1.360876 0.399155 1.505489 5 1 0 -2.145020 1.450551 0.176506 6 6 0 -1.552145 -0.565398 -0.440086 7 1 0 -2.142429 -1.453409 -0.178063 8 1 0 -1.357704 -0.400900 -1.505909 9 6 0 0.297799 -1.576325 0.142261 10 1 0 -0.041485 -1.846111 1.151070 11 6 0 1.410503 0.666088 -0.058540 12 1 0 2.394014 1.180393 -0.114172 13 6 0 1.411573 -0.664440 0.057947 14 1 0 2.395952 -1.177204 0.112015 15 1 0 -0.043876 1.847619 -1.149316 16 1 0 0.221786 -2.354302 -0.627532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3322886 3.4688264 2.1441861 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 121.2957497018 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= 0.736D+00 DiagD=T ESCF= 95.687175 Diff= 0.914D+02 RMSDP= 0.243D+00. It= 2 PL= 0.804D-01 DiagD=T ESCF= 17.847256 Diff=-0.778D+02 RMSDP= 0.393D-01. It= 3 PL= 0.414D-01 DiagD=F ESCF= 6.497972 Diff=-0.113D+02 RMSDP= 0.351D-01. It= 4 PL= 0.959D-02 DiagD=F ESCF= 1.479679 Diff=-0.502D+01 RMSDP= 0.669D-02. It= 5 PL= 0.624D-02 DiagD=F ESCF= 4.556436 Diff= 0.308D+01 RMSDP= 0.291D-02. It= 6 PL= 0.245D-02 DiagD=F ESCF= 4.501458 Diff=-0.550D-01 RMSDP= 0.152D-02. It= 7 PL= 0.401D-03 DiagD=F ESCF= 4.490613 Diff=-0.108D-01 RMSDP= 0.197D-03. It= 8 PL= 0.174D-03 DiagD=F ESCF= 4.494417 Diff= 0.380D-02 RMSDP= 0.100D-03. It= 9 PL= 0.796D-04 DiagD=F ESCF= 4.494369 Diff=-0.482D-04 RMSDP= 0.995D-04. It= 10 PL= 0.280D-04 DiagD=F ESCF= 4.494336 Diff=-0.326D-04 RMSDP= 0.193D-04. It= 11 PL= 0.942D-05 DiagD=F ESCF= 4.494348 Diff= 0.115D-04 RMSDP= 0.941D-05. It= 12 PL= 0.671D-05 DiagD=F ESCF= 4.494348 Diff=-0.398D-06 RMSDP= 0.147D-04. It= 13 PL= 0.154D-05 DiagD=F ESCF= 4.494347 Diff=-0.611D-06 RMSDP= 0.772D-06. It= 14 PL= 0.644D-06 DiagD=F ESCF= 4.494347 Diff= 0.383D-06 RMSDP= 0.260D-06. It= 15 PL= 0.147D-06 DiagD=F ESCF= 4.494347 Diff=-0.301D-09 RMSDP= 0.160D-06. It= 16 PL= 0.815D-07 DiagD=F ESCF= 4.494347 Diff=-0.947D-10 RMSDP= 0.611D-07. Energy= 0.165167456791 NIter= 17. Dipole moment= -0.058932 0.000201 -0.000029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065379901 -0.036493916 0.020799491 2 1 0.002119931 0.001224661 -0.000970167 3 6 0.065857490 0.036413676 -0.023628265 4 1 -0.002941129 -0.000461892 0.000633870 5 1 -0.003244981 -0.001443535 0.001215100 6 6 0.065947722 -0.036377470 0.023685652 7 1 -0.003288609 0.001456240 -0.001211573 8 1 -0.002983349 0.000473551 -0.000648022 9 6 -0.065336516 0.036533077 -0.020870543 10 1 0.001371841 -0.002020721 0.000242417 11 6 0.002616075 0.002893382 -0.000208331 12 1 -0.000412164 -0.000419721 0.000244105 13 6 0.002541063 -0.002992413 0.000247652 14 1 -0.000418691 0.000397084 -0.000266280 15 1 0.001357228 0.002051485 -0.000243051 16 1 0.002193988 -0.001233489 0.000977945 ------------------------------------------------------------------- Cartesian Forces: Max 0.065947722 RMS 0.022656014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067870516 RMS 0.010427851 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.00960 0.00522 0.00755 0.01250 0.01864 Eigenvalues --- 0.02016 0.02196 0.03381 0.04648 0.04728 Eigenvalues --- 0.04860 0.05341 0.05782 0.06119 0.06561 Eigenvalues --- 0.07657 0.07885 0.08135 0.08582 0.09090 Eigenvalues --- 0.09536 0.10807 0.10845 0.15999 0.16011 Eigenvalues --- 0.18767 0.19140 0.22058 0.32642 0.32651 Eigenvalues --- 0.33605 0.33607 0.33624 0.33626 0.33669 Eigenvalues --- 0.33671 0.33839 0.33841 0.36910 0.37318 Eigenvalues --- 0.38373 0.559511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01387 0.50809 -0.03406 -0.01296 -0.01031 R6 R7 R8 R9 R10 1 -0.01010 -0.06357 -0.01052 -0.01056 0.51815 R11 R12 R13 R14 R15 1 -0.01340 -0.03492 -0.01431 -0.00050 -0.01161 R16 A1 A2 A3 A4 1 -0.00057 -0.08903 0.01920 0.03335 0.00914 A5 A6 A7 A8 A9 1 -0.07727 0.03977 -0.01999 -0.12294 -0.05655 A10 A11 A12 A13 A14 1 0.01861 0.03280 0.03846 0.03906 0.03379 A15 A16 A17 A18 A19 1 -0.05812 0.01899 -0.12495 -0.02161 -0.07875 A20 A21 A22 A23 A24 1 0.00695 -0.09067 0.04128 0.03385 0.02004 A25 A26 A27 A28 A29 1 -0.00879 0.02754 -0.01864 0.02723 -0.00848 A30 D1 D2 D3 D4 1 -0.01862 -0.03089 -0.04051 -0.03949 -0.04965 D5 D6 D7 D8 D9 1 -0.05928 -0.05826 -0.03994 -0.04956 -0.04855 D10 D11 D12 D13 D14 1 -0.10725 -0.11885 -0.01231 -0.02391 0.05629 D15 D16 D17 D18 D19 1 0.04469 -0.20690 0.01455 -0.03553 -0.15939 D20 D21 D22 D23 D24 1 0.06206 0.01198 -0.37505 -0.15360 -0.20367 D25 D26 D27 D28 D29 1 -0.04951 -0.05951 -0.04030 -0.05051 -0.06051 D30 D31 D32 D33 D34 1 -0.04129 -0.04087 -0.05088 -0.03166 -0.02098 D35 D36 D37 D38 D39 1 -0.00830 0.05006 0.06274 -0.11896 -0.10628 D40 D41 D42 D43 1 0.01587 0.00261 0.00373 -0.00954 RFO step: Lambda0=7.286311303D-02 Lambda=-3.97366029D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.259 Iteration 1 RMS(Cart)= 0.02510368 RMS(Int)= 0.00103432 Iteration 2 RMS(Cart)= 0.00089337 RMS(Int)= 0.00047141 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00047141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07324 0.00005 0.00000 -0.00301 -0.00301 2.07024 R2 4.13169 -0.06787 0.00000 0.04389 0.04369 4.17538 R3 2.72466 -0.00131 0.00000 -0.00856 -0.00840 2.71626 R4 2.07495 0.00029 0.00000 -0.00227 -0.00227 2.07267 R5 2.07085 0.00017 0.00000 -0.00201 -0.00201 2.06884 R6 2.07506 0.00029 0.00000 -0.00167 -0.00167 2.07339 R7 2.70443 0.00048 0.00000 -0.01333 -0.01326 2.69117 R8 2.07496 0.00030 0.00000 -0.00184 -0.00184 2.07313 R9 2.07082 0.00017 0.00000 -0.00211 -0.00211 2.06871 R10 4.13302 -0.06783 0.00000 0.05020 0.05000 4.18302 R11 2.07491 0.00028 0.00000 -0.00246 -0.00246 2.07245 R12 2.72484 -0.00148 0.00000 -0.00908 -0.00892 2.71592 R13 2.07320 0.00005 0.00000 -0.00319 -0.00319 2.07001 R14 2.09998 -0.00057 0.00000 -0.00117 -0.00117 2.09881 R15 2.52395 -0.00229 0.00000 -0.00362 -0.00337 2.52059 R16 2.09994 -0.00057 0.00000 -0.00119 -0.00119 2.09874 A1 1.65420 -0.00044 0.00000 -0.03512 -0.03486 1.61935 A2 2.04929 0.00041 0.00000 0.01000 0.00970 2.05899 A3 2.03654 -0.00032 0.00000 0.01442 0.01349 2.05002 A4 1.92436 0.00228 0.00000 0.00859 0.00827 1.93263 A5 1.66767 0.00188 0.00000 -0.02400 -0.02396 1.64371 A6 2.03462 -0.00228 0.00000 0.00550 0.00551 2.04013 A7 1.75104 0.00305 0.00000 0.00591 0.00571 1.75676 A8 1.58884 -0.00304 0.00000 -0.06976 -0.06911 1.51973 A9 1.77396 0.00374 0.00000 -0.01606 -0.01578 1.75818 A10 2.03611 0.00005 0.00000 0.01116 0.01010 2.04620 A11 2.07060 -0.00277 0.00000 0.00612 0.00565 2.07626 A12 2.08355 0.00104 0.00000 0.01879 0.01670 2.10025 A13 2.08403 0.00102 0.00000 0.01915 0.01693 2.10097 A14 2.07070 -0.00277 0.00000 0.00663 0.00612 2.07682 A15 1.77391 0.00372 0.00000 -0.01710 -0.01682 1.75709 A16 2.03631 0.00006 0.00000 0.01146 0.01030 2.04662 A17 1.58816 -0.00301 0.00000 -0.07082 -0.07015 1.51801 A18 1.75003 0.00308 0.00000 0.00509 0.00492 1.75495 A19 1.66779 0.00187 0.00000 -0.02477 -0.02472 1.64307 A20 1.92353 0.00232 0.00000 0.00720 0.00688 1.93041 A21 1.65323 -0.00041 0.00000 -0.03584 -0.03556 1.61767 A22 2.03509 -0.00229 0.00000 0.00626 0.00623 2.04132 A23 2.03647 -0.00030 0.00000 0.01483 0.01383 2.05030 A24 2.04986 0.00037 0.00000 0.01045 0.01009 2.05994 A25 1.97070 0.00333 0.00000 0.00454 0.00448 1.97518 A26 2.25832 -0.00621 0.00000 -0.00461 -0.00449 2.25383 A27 2.05410 0.00287 0.00000 0.00009 0.00003 2.05413 A28 2.25813 -0.00622 0.00000 -0.00490 -0.00478 2.25335 A29 1.97097 0.00331 0.00000 0.00473 0.00467 1.97564 A30 2.05401 0.00290 0.00000 0.00020 0.00014 2.05415 D1 -0.93764 0.00092 0.00000 -0.01577 -0.01573 -0.95337 D2 1.11054 0.00067 0.00000 -0.01863 -0.01880 1.09174 D3 -3.07284 0.00151 0.00000 -0.01892 -0.01838 -3.09122 D4 1.18395 0.00190 0.00000 -0.01885 -0.01911 1.16485 D5 -3.05105 0.00165 0.00000 -0.02171 -0.02218 -3.07323 D6 -0.95125 0.00249 0.00000 -0.02200 -0.02176 -0.97301 D7 -2.98744 0.00104 0.00000 -0.02156 -0.02195 -3.00940 D8 -0.93927 0.00079 0.00000 -0.02443 -0.02503 -0.96429 D9 1.16054 0.00163 0.00000 -0.02472 -0.02461 1.13593 D10 -1.04440 0.00282 0.00000 -0.03510 -0.03532 -1.07972 D11 2.10977 0.00311 0.00000 -0.03763 -0.03789 2.07189 D12 -2.91096 0.00166 0.00000 -0.00222 -0.00233 -2.91329 D13 0.24321 0.00195 0.00000 -0.00475 -0.00489 0.23831 D14 1.49683 -0.00090 0.00000 0.01914 0.01921 1.51605 D15 -1.63218 -0.00061 0.00000 0.01661 0.01665 -1.61553 D16 2.76504 0.00534 0.00000 -0.08104 -0.08150 2.68354 D17 -0.83901 0.00137 0.00000 0.00970 0.00962 -0.82939 D18 1.05740 0.00639 0.00000 0.00747 0.00709 1.06448 D19 0.86743 0.00035 0.00000 -0.08026 -0.08042 0.78701 D20 -2.73663 -0.00362 0.00000 0.01048 0.01071 -2.72592 D21 -0.84022 0.00140 0.00000 0.00825 0.00817 -0.83205 D22 -1.80979 0.00428 0.00000 -0.16776 -0.16828 -1.97807 D23 0.86934 0.00031 0.00000 -0.07702 -0.07715 0.79219 D24 2.76574 0.00533 0.00000 -0.07925 -0.07969 2.68606 D25 1.15867 0.00162 0.00000 -0.02562 -0.02550 1.13317 D26 -0.95341 0.00249 0.00000 -0.02294 -0.02268 -0.97609 D27 -3.07490 0.00152 0.00000 -0.01960 -0.01904 -3.09394 D28 -0.94145 0.00079 0.00000 -0.02534 -0.02595 -0.96740 D29 -3.05354 0.00166 0.00000 -0.02265 -0.02313 -3.07667 D30 1.10815 0.00069 0.00000 -0.01931 -0.01949 1.08867 D31 -2.98958 0.00103 0.00000 -0.02255 -0.02296 -3.01254 D32 1.18152 0.00190 0.00000 -0.01987 -0.02014 1.16138 D33 -0.93997 0.00093 0.00000 -0.01653 -0.01650 -0.95647 D34 0.24577 0.00194 0.00000 -0.00279 -0.00294 0.24283 D35 -2.90861 0.00166 0.00000 0.00040 0.00029 -2.90832 D36 -1.62949 -0.00062 0.00000 0.01999 0.02004 -1.60944 D37 1.49932 -0.00090 0.00000 0.02318 0.02327 1.52260 D38 2.11088 0.00315 0.00000 -0.03723 -0.03752 2.07336 D39 -1.04349 0.00286 0.00000 -0.03404 -0.03429 -1.07778 D40 -0.00635 0.00110 0.00000 0.01094 0.01086 0.00451 D41 -3.13465 0.00140 0.00000 0.00760 0.00748 -3.12717 D42 -3.13486 0.00140 0.00000 0.00828 0.00817 -3.12669 D43 0.02003 0.00170 0.00000 0.00494 0.00479 0.02482 Item Value Threshold Converged? Maximum Force 0.067871 0.000450 NO RMS Force 0.010428 0.000300 NO Maximum Displacement 0.100562 0.001800 NO RMS Displacement 0.025152 0.001200 NO Predicted change in Energy= 9.009564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297980 1.564861 -0.161584 2 1 0 0.195280 2.335041 0.610716 3 6 0 -1.573011 0.556838 0.442761 4 1 0 -1.377140 0.387326 1.506457 5 1 0 -2.094089 1.482902 0.169429 6 6 0 -1.572760 -0.557079 -0.444520 7 1 0 -2.092108 -1.484006 -0.171376 8 1 0 -1.373402 -0.388571 -1.507659 9 6 0 0.301153 -1.565819 0.164353 10 1 0 -0.061095 -1.804568 1.171580 11 6 0 1.413894 0.663458 -0.070592 12 1 0 2.396640 1.176359 -0.138901 13 6 0 1.415366 -0.662985 0.069646 14 1 0 2.399256 -1.174111 0.134146 15 1 0 -0.063336 1.806975 -1.168474 16 1 0 0.196875 -2.337305 -0.606260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095523 0.000000 3 C 2.209514 2.513378 0.000000 4 H 2.641018 2.658655 1.094783 0.000000 5 H 2.416253 2.482355 1.097191 1.871349 0.000000 6 C 2.842947 3.550189 1.424106 2.176346 2.193226 7 H 3.874042 4.519837 2.193552 2.613080 2.986419 8 H 2.901953 3.790295 2.176644 3.112383 2.614274 9 C 3.147602 3.927741 2.845290 2.903909 3.877101 10 H 3.641334 4.185291 2.897121 2.578472 3.993098 11 C 1.437383 2.177932 3.032573 3.217639 3.610407 12 H 2.134437 2.598163 4.059590 4.191801 4.511727 13 C 2.503061 3.281695 3.249243 3.311445 4.114737 14 H 3.464792 4.171183 4.343999 4.310741 5.220260 15 H 1.096812 1.873834 2.537330 3.301021 2.453358 16 H 3.928722 4.828235 3.550916 3.790081 4.521526 6 7 8 9 10 6 C 0.000000 7 H 1.097052 0.000000 8 H 1.094716 1.871408 0.000000 9 C 2.213557 2.418079 2.643042 0.000000 10 H 2.540303 2.455871 3.302350 1.096691 0.000000 11 C 3.248020 4.112640 3.307709 2.502612 3.132050 12 H 4.342160 5.217994 4.305313 3.464473 4.079676 13 C 3.033888 3.610338 3.215652 1.437201 2.167350 14 H 4.061095 4.512397 4.188739 2.134568 2.743551 15 H 2.896761 3.992578 2.579097 3.644862 4.303383 16 H 2.515348 2.481267 2.660048 1.095404 1.873785 11 12 13 14 15 11 C 0.000000 12 H 1.110642 0.000000 13 C 1.333836 2.095132 0.000000 14 H 2.095117 2.366278 1.110608 0.000000 15 H 2.166837 2.740288 3.133720 4.080202 0.000000 16 H 3.282172 4.171718 2.178283 2.598404 4.190329 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 0.297956 1.567664 -0.141237 2 1 0 0.193464 2.327473 0.641031 3 6 0 -1.570462 0.547251 0.450135 4 1 0 -1.374028 0.364395 1.511515 5 1 0 -2.093858 1.475506 0.188932 6 6 0 -1.567587 -0.555021 -0.451567 7 1 0 -2.084611 -1.486702 -0.190454 8 1 0 -1.368790 -0.372201 -1.512444 9 6 0 0.308891 -1.566974 0.143930 10 1 0 -0.052630 -1.819704 1.148003 11 6 0 1.416100 0.667909 -0.062100 12 1 0 2.397570 1.184078 -0.123832 13 6 0 1.420861 -0.660239 0.060863 14 1 0 2.406017 -1.169733 0.118603 15 1 0 -0.064094 1.821970 -1.144853 16 1 0 0.206408 -2.328622 -0.636646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731627 3.4265955 2.1434915 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 121.3994991851 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= 0.700D+00 DiagD=T ESCF= 10.434858 Diff= 0.610D+01 RMSDP= 0.243D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 5.136546 Diff=-0.530D+01 RMSDP= 0.594D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 4.771956 Diff=-0.365D+00 RMSDP= 0.259D-02. It= 4 PL= 0.163D-02 DiagD=F ESCF= 4.723212 Diff=-0.487D-01 RMSDP= 0.317D-03. It= 5 PL= 0.711D-03 DiagD=F ESCF= 4.735888 Diff= 0.127D-01 RMSDP= 0.172D-03. It= 6 PL= 0.314D-03 DiagD=F ESCF= 4.735728 Diff=-0.160D-03 RMSDP= 0.183D-03. It= 7 PL= 0.447D-04 DiagD=F ESCF= 4.735606 Diff=-0.122D-03 RMSDP= 0.349D-04. It= 8 PL= 0.293D-04 DiagD=F ESCF= 4.735647 Diff= 0.411D-04 RMSDP= 0.227D-04. 3-point extrapolation. It= 9 PL= 0.189D-04 DiagD=F ESCF= 4.735645 Diff=-0.237D-05 RMSDP= 0.388D-04. It= 10 PL= 0.771D-04 DiagD=F ESCF= 4.735642 Diff=-0.317D-05 RMSDP= 0.339D-04. It= 11 PL= 0.287D-04 DiagD=F ESCF= 4.735647 Diff= 0.529D-05 RMSDP= 0.220D-04. It= 12 PL= 0.186D-04 DiagD=F ESCF= 4.735645 Diff=-0.223D-05 RMSDP= 0.400D-04. It= 13 PL= 0.183D-05 DiagD=F ESCF= 4.735640 Diff=-0.450D-05 RMSDP= 0.544D-06. It= 14 PL= 0.119D-05 DiagD=F ESCF= 4.735643 Diff= 0.285D-05 RMSDP= 0.365D-06. It= 15 PL= 0.649D-06 DiagD=F ESCF= 4.735643 Diff=-0.672D-09 RMSDP= 0.479D-06. It= 16 PL= 0.143D-06 DiagD=F ESCF= 4.735643 Diff=-0.732D-09 RMSDP= 0.587D-07. Energy= 0.174035085142 NIter= 17. Dipole moment= -0.055803 0.000755 -0.000150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.063350184 -0.034198368 0.020377101 2 1 0.002942049 0.002372758 -0.001063089 3 6 0.064186129 0.034634661 -0.024098241 4 1 -0.003976409 -0.000305893 0.001216898 5 1 -0.005666864 -0.002025754 0.001598341 6 6 0.064298600 -0.034644185 0.024205286 7 1 -0.005695895 0.002013246 -0.001589829 8 1 -0.004026663 0.000336233 -0.001237079 9 6 -0.063423455 0.034210743 -0.020482512 10 1 0.001776898 -0.003058471 0.000714752 11 6 0.004058708 0.005231042 -0.000345236 12 1 -0.000006620 -0.000052404 0.000176078 13 6 0.004057284 -0.005235303 0.000376033 14 1 0.000009208 0.000032869 -0.000217647 15 1 0.001801294 0.003109500 -0.000695350 16 1 0.003015920 -0.002420676 0.001064493 ------------------------------------------------------------------- Cartesian Forces: Max 0.064298600 RMS 0.022027457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061753654 RMS 0.009579911 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.01396 0.00468 0.00747 0.01358 0.01862 Eigenvalues --- 0.02014 0.02196 0.03248 0.04445 0.04779 Eigenvalues --- 0.04898 0.05389 0.05678 0.06152 0.06446 Eigenvalues --- 0.07723 0.07812 0.08243 0.08659 0.09182 Eigenvalues --- 0.09647 0.10668 0.10796 0.15999 0.16011 Eigenvalues --- 0.18786 0.19076 0.22058 0.32639 0.32651 Eigenvalues --- 0.33605 0.33607 0.33624 0.33626 0.33670 Eigenvalues --- 0.33671 0.33839 0.33841 0.36880 0.37300 Eigenvalues --- 0.38356 0.558391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01064 0.49473 -0.02370 -0.01056 -0.00839 R6 R7 R8 R9 R10 1 -0.00847 -0.06661 -0.00882 -0.00864 0.50313 R11 R12 R13 R14 R15 1 -0.01088 -0.02384 -0.01086 0.00285 0.00379 R16 A1 A2 A3 A4 1 0.00292 -0.09092 0.01713 0.02516 0.01278 A5 A6 A7 A8 A9 1 -0.07403 0.03920 -0.00591 -0.12861 -0.04700 A10 A11 A12 A13 A14 1 0.00514 0.02823 0.03290 0.03294 0.02924 A15 A16 A17 A18 A19 1 -0.04885 0.00523 -0.13141 -0.00695 -0.07638 A20 A21 A22 A23 A24 1 0.01080 -0.09254 0.04093 0.02544 0.01758 A25 A26 A27 A28 A29 1 -0.00732 0.02274 -0.01531 0.02256 -0.00693 A30 D1 D2 D3 D4 1 -0.01551 -0.01468 -0.03351 -0.02682 -0.03504 D5 D6 D7 D8 D9 1 -0.05386 -0.04717 -0.02327 -0.04209 -0.03540 D10 D11 D12 D13 D14 1 -0.11289 -0.12591 -0.01652 -0.02955 0.04627 D15 D16 D17 D18 D19 1 0.03324 -0.22117 -0.01546 -0.04424 -0.19450 D20 D21 D22 D23 D24 1 0.01121 -0.01757 -0.39360 -0.18789 -0.21667 D25 D26 D27 D28 D29 1 -0.03679 -0.04889 -0.02802 -0.04331 -0.05541 D30 D31 D32 D33 D34 1 -0.03453 -0.02443 -0.03653 -0.01566 -0.02594 D35 D36 D37 D38 D39 1 -0.01133 0.04018 0.05480 -0.12535 -0.11073 D40 D41 D42 D43 1 0.01949 0.00427 0.00592 -0.00931 RFO step: Lambda0=6.515693681D-02 Lambda=-3.61481748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.02459597 RMS(Int)= 0.00095534 Iteration 2 RMS(Cart)= 0.00083581 RMS(Int)= 0.00035058 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00035058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07024 0.00064 0.00000 -0.00114 -0.00114 2.06909 R2 4.17538 -0.06172 0.00000 0.03695 0.03682 4.21220 R3 2.71626 0.00089 0.00000 -0.00295 -0.00285 2.71341 R4 2.07267 0.00073 0.00000 -0.00090 -0.00090 2.07178 R5 2.06884 0.00052 0.00000 -0.00087 -0.00087 2.06797 R6 2.07339 0.00058 0.00000 -0.00072 -0.00072 2.07267 R7 2.69117 0.00080 0.00000 -0.01344 -0.01340 2.67777 R8 2.07313 0.00060 0.00000 -0.00084 -0.00084 2.07229 R9 2.06871 0.00052 0.00000 -0.00097 -0.00097 2.06775 R10 4.18302 -0.06175 0.00000 0.04219 0.04205 4.22507 R11 2.07245 0.00074 0.00000 -0.00102 -0.00102 2.07143 R12 2.71592 0.00087 0.00000 -0.00308 -0.00297 2.71295 R13 2.07001 0.00067 0.00000 -0.00121 -0.00121 2.06881 R14 2.09881 -0.00004 0.00000 0.00055 0.00055 2.09936 R15 2.52059 0.00157 0.00000 0.00363 0.00381 2.52439 R16 2.09874 -0.00002 0.00000 0.00059 0.00059 2.09934 A1 1.61935 0.00044 0.00000 -0.03306 -0.03288 1.58646 A2 2.05899 0.00031 0.00000 0.00865 0.00847 2.06746 A3 2.05002 -0.00053 0.00000 0.00979 0.00904 2.05907 A4 1.93263 0.00209 0.00000 0.01056 0.01037 1.94300 A5 1.64371 0.00243 0.00000 -0.02003 -0.02000 1.62371 A6 2.04013 -0.00245 0.00000 0.00452 0.00452 2.04466 A7 1.75676 0.00337 0.00000 0.01469 0.01455 1.77130 A8 1.51973 -0.00214 0.00000 -0.06905 -0.06856 1.45117 A9 1.75818 0.00391 0.00000 -0.00999 -0.00974 1.74844 A10 2.04620 -0.00006 0.00000 0.00355 0.00305 2.04925 A11 2.07626 -0.00275 0.00000 0.00401 0.00371 2.07996 A12 2.10025 0.00096 0.00000 0.01598 0.01440 2.11465 A13 2.10097 0.00097 0.00000 0.01610 0.01437 2.11534 A14 2.07682 -0.00274 0.00000 0.00455 0.00422 2.08104 A15 1.75709 0.00387 0.00000 -0.01116 -0.01092 1.74618 A16 2.04662 -0.00005 0.00000 0.00372 0.00315 2.04977 A17 1.51801 -0.00213 0.00000 -0.07057 -0.07006 1.44795 A18 1.75495 0.00342 0.00000 0.01420 0.01407 1.76902 A19 1.64307 0.00240 0.00000 -0.02127 -0.02124 1.62183 A20 1.93041 0.00212 0.00000 0.00931 0.00911 1.93952 A21 1.61767 0.00048 0.00000 -0.03376 -0.03356 1.58411 A22 2.04132 -0.00244 0.00000 0.00540 0.00538 2.04670 A23 2.05030 -0.00050 0.00000 0.01012 0.00931 2.05961 A24 2.05994 0.00028 0.00000 0.00894 0.00870 2.06865 A25 1.97518 0.00309 0.00000 0.00462 0.00457 1.97975 A26 2.25383 -0.00603 0.00000 -0.00618 -0.00609 2.24774 A27 2.05413 0.00293 0.00000 0.00159 0.00154 2.05567 A28 2.25335 -0.00603 0.00000 -0.00640 -0.00630 2.24705 A29 1.97564 0.00309 0.00000 0.00485 0.00480 1.98044 A30 2.05415 0.00295 0.00000 0.00158 0.00153 2.05568 D1 -0.95337 0.00106 0.00000 -0.00364 -0.00351 -0.95688 D2 1.09174 0.00073 0.00000 -0.01225 -0.01243 1.07931 D3 -3.09122 0.00151 0.00000 -0.00958 -0.00910 -3.10032 D4 1.16485 0.00221 0.00000 -0.00666 -0.00677 1.15808 D5 -3.07323 0.00188 0.00000 -0.01526 -0.01568 -3.08892 D6 -0.97301 0.00266 0.00000 -0.01260 -0.01235 -0.98536 D7 -3.00940 0.00131 0.00000 -0.00805 -0.00830 -3.01770 D8 -0.96429 0.00099 0.00000 -0.01665 -0.01722 -0.98151 D9 1.13593 0.00177 0.00000 -0.01399 -0.01388 1.12205 D10 -1.07972 0.00350 0.00000 -0.03533 -0.03547 -1.11519 D11 2.07189 0.00391 0.00000 -0.03804 -0.03820 2.03369 D12 -2.91329 0.00142 0.00000 -0.00543 -0.00551 -2.91880 D13 0.23831 0.00183 0.00000 -0.00815 -0.00824 0.23007 D14 1.51605 -0.00162 0.00000 0.01033 0.01036 1.52641 D15 -1.61553 -0.00121 0.00000 0.00761 0.00763 -1.60790 D16 2.68354 0.00628 0.00000 -0.08599 -0.08627 2.59728 D17 -0.82939 0.00069 0.00000 -0.01127 -0.01132 -0.84071 D18 1.06448 0.00627 0.00000 0.00038 0.00018 1.06466 D19 0.78701 0.00075 0.00000 -0.09881 -0.09892 0.68808 D20 -2.72592 -0.00484 0.00000 -0.02408 -0.02398 -2.74990 D21 -0.83205 0.00074 0.00000 -0.01243 -0.01248 -0.84453 D22 -1.97807 0.00630 0.00000 -0.16986 -0.17019 -2.14826 D23 0.79219 0.00072 0.00000 -0.09514 -0.09524 0.69695 D24 2.68606 0.00629 0.00000 -0.08349 -0.08374 2.60231 D25 1.13317 0.00175 0.00000 -0.01532 -0.01521 1.11797 D26 -0.97609 0.00266 0.00000 -0.01397 -0.01370 -0.98980 D27 -3.09394 0.00151 0.00000 -0.01066 -0.01015 -3.10410 D28 -0.96740 0.00098 0.00000 -0.01794 -0.01854 -0.98594 D29 -3.07667 0.00188 0.00000 -0.01659 -0.01703 -3.09370 D30 1.08867 0.00074 0.00000 -0.01329 -0.01348 1.07518 D31 -3.01254 0.00130 0.00000 -0.00938 -0.00966 -3.02220 D32 1.16138 0.00220 0.00000 -0.00803 -0.00816 1.15322 D33 -0.95647 0.00106 0.00000 -0.00473 -0.00461 -0.96108 D34 0.24283 0.00183 0.00000 -0.00565 -0.00576 0.23706 D35 -2.90832 0.00142 0.00000 -0.00191 -0.00200 -2.91032 D36 -1.60944 -0.00119 0.00000 0.01196 0.01199 -1.59746 D37 1.52260 -0.00160 0.00000 0.01570 0.01575 1.53835 D38 2.07336 0.00396 0.00000 -0.03709 -0.03727 2.03609 D39 -1.07778 0.00355 0.00000 -0.03335 -0.03351 -1.11129 D40 0.00451 0.00080 0.00000 0.01263 0.01256 0.01707 D41 -3.12717 0.00122 0.00000 0.00873 0.00864 -3.11853 D42 -3.12669 0.00123 0.00000 0.00980 0.00972 -3.11697 D43 0.02482 0.00165 0.00000 0.00590 0.00580 0.03062 Item Value Threshold Converged? Maximum Force 0.061754 0.000450 NO RMS Force 0.009580 0.000300 NO Maximum Displacement 0.107775 0.001800 NO RMS Displacement 0.024610 0.001200 NO Predicted change in Energy= 7.968878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302294 1.557067 -0.165427 2 1 0 0.173323 2.312059 0.617004 3 6 0 -1.589092 0.548922 0.446728 4 1 0 -1.405657 0.368775 1.510418 5 1 0 -2.037566 1.510068 0.167325 6 6 0 -1.589369 -0.548506 -0.449701 7 1 0 -2.035076 -1.510556 -0.169775 8 1 0 -1.401059 -0.370246 -1.512737 9 6 0 0.306466 -1.558825 0.169912 10 1 0 -0.074422 -1.781949 1.173249 11 6 0 1.422812 0.663647 -0.076080 12 1 0 2.404754 1.177522 -0.152844 13 6 0 1.424792 -0.663636 0.074956 14 1 0 2.408350 -1.175330 0.145184 15 1 0 -0.076148 1.786154 -1.168550 16 1 0 0.175101 -2.315850 -0.609940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094918 0.000000 3 C 2.228998 2.498750 0.000000 4 H 2.671627 2.658518 1.094321 0.000000 5 H 2.363870 2.394459 1.096812 1.872367 0.000000 6 C 2.844757 3.525305 1.417015 2.171916 2.195297 7 H 3.856634 4.484242 2.195547 2.598288 3.039376 8 H 2.903651 3.769514 2.172493 3.112176 2.600639 9 C 3.133888 3.898892 2.848221 2.905850 3.861683 10 H 3.617043 4.139045 2.873155 2.551761 3.962726 11 C 1.435877 2.181479 3.059094 3.256403 3.570699 12 H 2.136480 2.618993 4.087227 4.235533 4.466240 13 C 2.499862 3.273340 3.269864 3.337344 4.089187 14 H 3.463805 4.168914 4.363888 4.335294 5.194037 15 H 1.096336 1.878035 2.535521 3.309596 2.389131 16 H 3.900418 4.787791 3.526449 3.768545 4.487503 6 7 8 9 10 6 C 0.000000 7 H 1.096610 0.000000 8 H 1.094204 1.872387 0.000000 9 C 2.235811 2.366544 2.675755 0.000000 10 H 2.539766 2.391972 3.311706 1.096151 0.000000 11 C 3.268355 4.085697 3.332742 2.499224 3.127855 12 H 4.361228 5.190196 4.327713 3.463319 4.082072 13 C 3.061648 3.570413 3.254579 1.435630 2.168990 14 H 4.090055 4.467170 4.231839 2.136726 2.754826 15 H 2.873538 3.962732 2.554195 3.623086 4.267948 16 H 2.502506 2.393141 2.661710 1.094766 1.878051 11 12 13 14 15 11 C 0.000000 12 H 1.110932 0.000000 13 C 1.335850 2.098114 0.000000 14 H 2.098113 2.371655 1.110922 0.000000 15 H 2.168039 2.748992 3.130591 4.082770 0.000000 16 H 3.274018 4.169405 2.181885 2.618855 4.147482 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 0.300829 1.560859 -0.139994 2 1 0 0.169291 2.302442 0.654737 3 6 0 -1.586616 0.535792 0.456012 4 1 0 -1.402192 0.338922 1.516563 5 1 0 -2.038740 1.499714 0.192506 6 6 0 -1.583088 -0.546791 -0.458281 7 1 0 -2.025135 -1.514950 -0.194052 8 1 0 -1.395763 -0.350435 -1.518298 9 6 0 0.316672 -1.560073 0.144233 10 1 0 -0.063083 -1.801025 1.143871 11 6 0 1.424684 0.670266 -0.065570 12 1 0 2.404687 1.188977 -0.134140 13 6 0 1.431638 -0.659298 0.063692 14 1 0 2.417110 -1.168414 0.125288 15 1 0 -0.078764 1.804945 -1.139136 16 1 0 0.187884 -2.304700 -0.647889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4029439 3.3833261 2.1369906 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 121.3823281756 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= 0.700D+00 DiagD=T ESCF= 10.655280 Diff= 0.632D+01 RMSDP= 0.243D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 5.351221 Diff=-0.530D+01 RMSDP= 0.595D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 4.986256 Diff=-0.365D+00 RMSDP= 0.261D-02. It= 4 PL= 0.162D-02 DiagD=F ESCF= 4.937163 Diff=-0.491D-01 RMSDP= 0.355D-03. It= 5 PL= 0.707D-03 DiagD=F ESCF= 4.949752 Diff= 0.126D-01 RMSDP= 0.204D-03. It= 6 PL= 0.311D-03 DiagD=F ESCF= 4.949539 Diff=-0.213D-03 RMSDP= 0.228D-03. It= 7 PL= 0.634D-04 DiagD=F ESCF= 4.949355 Diff=-0.184D-03 RMSDP= 0.483D-04. It= 8 PL= 0.424D-04 DiagD=F ESCF= 4.949414 Diff= 0.583D-04 RMSDP= 0.323D-04. 3-point extrapolation. It= 9 PL= 0.280D-04 DiagD=F ESCF= 4.949409 Diff=-0.476D-05 RMSDP= 0.619D-04. It= 10 PL= 0.111D-03 DiagD=F ESCF= 4.949405 Diff=-0.436D-05 RMSDP= 0.441D-04. It= 11 PL= 0.384D-04 DiagD=F ESCF= 4.949412 Diff= 0.764D-05 RMSDP= 0.294D-04. It= 12 PL= 0.255D-04 DiagD=F ESCF= 4.949408 Diff=-0.394D-05 RMSDP= 0.590D-04. It= 13 PL= 0.199D-05 DiagD=F ESCF= 4.949399 Diff=-0.951D-05 RMSDP= 0.431D-06. It= 14 PL= 0.121D-05 DiagD=F ESCF= 4.949405 Diff= 0.629D-05 RMSDP= 0.311D-06. It= 15 PL= 0.654D-06 DiagD=F ESCF= 4.949405 Diff=-0.510D-09 RMSDP= 0.385D-06. It= 16 PL= 0.168D-06 DiagD=F ESCF= 4.949405 Diff=-0.492D-09 RMSDP= 0.551D-07. Energy= 0.181890847722 NIter= 17. Dipole moment= -0.051298 0.001455 -0.000322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058066822 -0.032811210 0.019461946 2 1 0.003770440 0.002843656 -0.001297603 3 6 0.061180521 0.031363691 -0.023553400 4 1 -0.004383193 -0.000015683 0.001466479 5 1 -0.008031121 -0.002448339 0.001648433 6 6 0.061363341 -0.031400573 0.023711271 7 1 -0.008059518 0.002409501 -0.001649105 8 1 -0.004457713 0.000076504 -0.001494702 9 6 -0.058144031 0.032900925 -0.019626263 10 1 0.002256337 -0.003620971 0.000778650 11 6 0.003613554 0.004086422 -0.000080220 12 1 -0.000404027 -0.000306264 0.000192330 13 6 0.003599940 -0.004147679 0.000131243 14 1 -0.000404369 0.000284823 -0.000267715 15 1 0.002291995 0.003705789 -0.000754463 16 1 0.003874665 -0.002920593 0.001333117 ------------------------------------------------------------------- Cartesian Forces: Max 0.061363341 RMS 0.020720892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055272318 RMS 0.008640743 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.02000 0.00430 0.00740 0.01376 0.01859 Eigenvalues --- 0.02005 0.02196 0.03253 0.04258 0.04699 Eigenvalues --- 0.05041 0.05407 0.05618 0.06295 0.06327 Eigenvalues --- 0.07497 0.07917 0.08337 0.08776 0.09333 Eigenvalues --- 0.09774 0.10593 0.10781 0.15999 0.16012 Eigenvalues --- 0.18822 0.19035 0.22055 0.32634 0.32651 Eigenvalues --- 0.33605 0.33606 0.33624 0.33626 0.33670 Eigenvalues --- 0.33671 0.33839 0.33841 0.36890 0.37281 Eigenvalues --- 0.38272 0.557811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01119 0.49375 -0.03209 -0.01109 -0.00707 R6 R7 R8 R9 R10 1 -0.00744 -0.07577 -0.00770 -0.00729 0.50061 R11 R12 R13 R14 R15 1 -0.01151 -0.03273 -0.01143 -0.00079 -0.00454 R16 A1 A2 A3 A4 1 -0.00079 -0.08858 0.01214 0.02007 0.01674 A5 A6 A7 A8 A9 1 -0.06871 0.03698 0.00284 -0.12112 -0.04232 A10 A11 A12 A13 A14 1 -0.00534 0.02542 0.02734 0.02673 0.02648 A15 A16 A17 A18 A19 1 -0.04426 -0.00563 -0.12462 0.00285 -0.07174 A20 A21 A22 A23 A24 1 0.01521 -0.08963 0.03886 0.02007 0.01184 A25 A26 A27 A28 A29 1 -0.00563 0.02212 -0.01641 0.02187 -0.00531 A30 D1 D2 D3 D4 1 -0.01649 -0.00118 -0.02697 -0.01441 -0.02479 D5 D6 D7 D8 D9 1 -0.05057 -0.03801 -0.01208 -0.03787 -0.02531 D10 D11 D12 D13 D14 1 -0.11371 -0.12732 -0.01987 -0.03348 0.03511 D15 D16 D17 D18 D19 1 0.02150 -0.22650 -0.04175 -0.05714 -0.21204 D20 D21 D22 D23 D24 1 -0.02730 -0.04269 -0.39034 -0.20559 -0.22098 D25 D26 D27 D28 D29 1 -0.02748 -0.04060 -0.01623 -0.03980 -0.05292 D30 D31 D32 D33 D34 1 -0.02856 -0.01367 -0.02679 -0.00242 -0.02894 D35 D36 D37 D38 D39 1 -0.01298 0.02990 0.04586 -0.12516 -0.10920 D40 D41 D42 D43 1 0.02061 0.00403 0.00645 -0.01014 RFO step: Lambda0=5.706264267D-02 Lambda=-2.99292066D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.02423967 RMS(Int)= 0.00083065 Iteration 2 RMS(Cart)= 0.00074561 RMS(Int)= 0.00024695 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00024695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06909 0.00059 0.00000 -0.00132 -0.00132 2.06778 R2 4.21220 -0.05521 0.00000 0.03824 0.03817 4.25036 R3 2.71341 -0.00001 0.00000 -0.00702 -0.00697 2.70645 R4 2.07178 0.00067 0.00000 -0.00112 -0.00112 2.07065 R5 2.06797 0.00069 0.00000 -0.00016 -0.00016 2.06781 R6 2.07267 0.00072 0.00000 -0.00017 -0.00017 2.07250 R7 2.67777 0.00010 0.00000 -0.01670 -0.01668 2.66109 R8 2.07229 0.00074 0.00000 -0.00025 -0.00025 2.07204 R9 2.06775 0.00070 0.00000 -0.00024 -0.00024 2.06751 R10 4.22507 -0.05527 0.00000 0.04245 0.04238 4.26745 R11 2.07143 0.00067 0.00000 -0.00128 -0.00128 2.07015 R12 2.71295 -0.00010 0.00000 -0.00738 -0.00733 2.70562 R13 2.06881 0.00061 0.00000 -0.00139 -0.00139 2.06742 R14 2.09936 -0.00051 0.00000 -0.00126 -0.00126 2.09810 R15 2.52439 -0.00034 0.00000 -0.00095 -0.00086 2.52353 R16 2.09934 -0.00051 0.00000 -0.00126 -0.00126 2.09808 A1 1.58646 0.00128 0.00000 -0.02923 -0.02912 1.55735 A2 2.06746 0.00005 0.00000 0.00577 0.00572 2.07319 A3 2.05907 -0.00049 0.00000 0.00718 0.00668 2.06575 A4 1.94300 0.00180 0.00000 0.01280 0.01269 1.95568 A5 1.62371 0.00285 0.00000 -0.01542 -0.01540 1.60830 A6 2.04466 -0.00247 0.00000 0.00291 0.00292 2.04758 A7 1.77130 0.00329 0.00000 0.02031 0.02019 1.79149 A8 1.45117 -0.00064 0.00000 -0.06193 -0.06157 1.38960 A9 1.74844 0.00336 0.00000 -0.00644 -0.00623 1.74221 A10 2.04925 -0.00010 0.00000 -0.00236 -0.00240 2.04685 A11 2.07996 -0.00243 0.00000 0.00295 0.00273 2.08269 A12 2.11465 0.00079 0.00000 0.01362 0.01253 2.12717 A13 2.11534 0.00081 0.00000 0.01350 0.01227 2.12761 A14 2.08104 -0.00243 0.00000 0.00353 0.00331 2.08435 A15 1.74618 0.00333 0.00000 -0.00765 -0.00745 1.73873 A16 2.04977 -0.00009 0.00000 -0.00237 -0.00244 2.04732 A17 1.44795 -0.00064 0.00000 -0.06385 -0.06348 1.38447 A18 1.76902 0.00337 0.00000 0.02042 0.02031 1.78933 A19 1.62183 0.00279 0.00000 -0.01698 -0.01697 1.60486 A20 1.93952 0.00185 0.00000 0.01174 0.01163 1.95115 A21 1.58411 0.00134 0.00000 -0.02958 -0.02946 1.55465 A22 2.04670 -0.00245 0.00000 0.00389 0.00389 2.05060 A23 2.05961 -0.00046 0.00000 0.00744 0.00688 2.06649 A24 2.06865 0.00002 0.00000 0.00572 0.00563 2.07428 A25 1.97975 0.00264 0.00000 0.00487 0.00486 1.98461 A26 2.24774 -0.00506 0.00000 -0.00554 -0.00551 2.24223 A27 2.05567 0.00241 0.00000 0.00068 0.00067 2.05634 A28 2.24705 -0.00507 0.00000 -0.00581 -0.00578 2.24127 A29 1.98044 0.00264 0.00000 0.00507 0.00505 1.98549 A30 2.05568 0.00243 0.00000 0.00076 0.00074 2.05642 D1 -0.95688 0.00118 0.00000 0.00754 0.00775 -0.94913 D2 1.07931 0.00086 0.00000 -0.00588 -0.00607 1.07324 D3 -3.10032 0.00146 0.00000 -0.00033 0.00005 -3.10027 D4 1.15808 0.00229 0.00000 0.00355 0.00358 1.16166 D5 -3.08892 0.00197 0.00000 -0.00987 -0.01024 -3.09916 D6 -0.98536 0.00258 0.00000 -0.00433 -0.00412 -0.98949 D7 -3.01770 0.00145 0.00000 0.00305 0.00296 -3.01474 D8 -0.98151 0.00113 0.00000 -0.01036 -0.01086 -0.99237 D9 1.12205 0.00173 0.00000 -0.00482 -0.00474 1.11731 D10 -1.11519 0.00398 0.00000 -0.03381 -0.03388 -1.14907 D11 2.03369 0.00446 0.00000 -0.03619 -0.03626 1.99743 D12 -2.91880 0.00117 0.00000 -0.00850 -0.00855 -2.92736 D13 0.23007 0.00166 0.00000 -0.01088 -0.01093 0.21914 D14 1.52641 -0.00218 0.00000 0.00100 0.00101 1.52741 D15 -1.60790 -0.00170 0.00000 -0.00138 -0.00137 -1.60927 D16 2.59728 0.00658 0.00000 -0.08699 -0.08713 2.51015 D17 -0.84071 -0.00010 0.00000 -0.03020 -0.03022 -0.87092 D18 1.06466 0.00522 0.00000 -0.00919 -0.00926 1.05540 D19 0.68808 0.00134 0.00000 -0.10846 -0.10854 0.57954 D20 -2.74990 -0.00534 0.00000 -0.05168 -0.05163 -2.80153 D21 -0.84453 -0.00002 0.00000 -0.03066 -0.03068 -0.87521 D22 -2.14826 0.00797 0.00000 -0.16171 -0.16191 -2.31016 D23 0.69695 0.00130 0.00000 -0.10493 -0.10500 0.59195 D24 2.60231 0.00661 0.00000 -0.08391 -0.08404 2.51827 D25 1.11797 0.00171 0.00000 -0.00702 -0.00694 1.11103 D26 -0.98980 0.00256 0.00000 -0.00659 -0.00637 -0.99617 D27 -3.10410 0.00146 0.00000 -0.00221 -0.00181 -3.10590 D28 -0.98594 0.00110 0.00000 -0.01256 -0.01310 -0.99904 D29 -3.09370 0.00195 0.00000 -0.01212 -0.01253 -3.10624 D30 1.07518 0.00085 0.00000 -0.00775 -0.00797 1.06721 D31 -3.02220 0.00142 0.00000 0.00102 0.00091 -3.02130 D32 1.15322 0.00227 0.00000 0.00145 0.00147 1.15469 D33 -0.96108 0.00117 0.00000 0.00583 0.00604 -0.95504 D34 0.23706 0.00166 0.00000 -0.00744 -0.00752 0.22955 D35 -2.91032 0.00119 0.00000 -0.00344 -0.00350 -2.91381 D36 -1.59746 -0.00167 0.00000 0.00415 0.00415 -1.59331 D37 1.53835 -0.00215 0.00000 0.00816 0.00817 1.54652 D38 2.03609 0.00455 0.00000 -0.03390 -0.03399 2.00210 D39 -1.11129 0.00407 0.00000 -0.02990 -0.02998 -1.14126 D40 0.01707 0.00056 0.00000 0.01293 0.01288 0.02994 D41 -3.11853 0.00105 0.00000 0.00877 0.00871 -3.10982 D42 -3.11697 0.00106 0.00000 0.01045 0.01040 -3.10657 D43 0.03062 0.00155 0.00000 0.00629 0.00623 0.03685 Item Value Threshold Converged? Maximum Force 0.055272 0.000450 NO RMS Force 0.008641 0.000300 NO Maximum Displacement 0.101503 0.001800 NO RMS Displacement 0.024234 0.001200 NO Predicted change in Energy= 7.596322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309467 1.547640 -0.167056 2 1 0 0.158807 2.286410 0.625939 3 6 0 -1.606973 0.542886 0.446629 4 1 0 -1.448655 0.356089 1.513116 5 1 0 -1.985136 1.531721 0.160286 6 6 0 -1.607510 -0.542089 -0.451050 7 1 0 -1.981363 -1.531937 -0.163476 8 1 0 -1.443155 -0.357917 -1.516919 9 6 0 0.314396 -1.549854 0.173717 10 1 0 -0.078793 -1.763392 1.173652 11 6 0 1.432170 0.662610 -0.080835 12 1 0 2.412916 1.175975 -0.166165 13 6 0 1.434550 -0.663124 0.079494 14 1 0 2.417277 -1.174290 0.154513 15 1 0 -0.079413 1.770676 -1.166895 16 1 0 0.160917 -2.292088 -0.615229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094222 0.000000 3 C 2.249196 2.487973 0.000000 4 H 2.708093 2.664049 1.094236 0.000000 5 H 2.317890 2.320104 1.096720 1.870848 0.000000 6 C 2.849986 3.504310 1.408190 2.165620 2.194772 7 H 3.838191 4.447840 2.194832 2.580578 3.080720 8 H 2.919754 3.761727 2.166519 3.113029 2.584085 9 C 3.116187 3.865959 2.854068 2.921466 3.845014 10 H 3.593213 4.093574 2.860562 2.546362 3.939394 11 C 1.432191 2.181217 3.086898 3.306628 3.534328 12 H 2.136032 2.634673 4.115316 4.289980 4.424476 13 C 2.492805 3.259735 3.292432 3.377416 4.064250 14 H 3.457625 4.159252 4.385045 4.374163 5.167570 15 H 1.095742 1.880687 2.538576 3.325408 2.334586 16 H 3.868648 4.743749 3.505718 3.759445 4.452919 6 7 8 9 10 6 C 0.000000 7 H 1.096478 0.000000 8 H 1.094079 1.870775 0.000000 9 C 2.258240 2.320459 2.714397 0.000000 10 H 2.543268 2.336932 3.328065 1.095475 0.000000 11 C 3.290594 4.058949 3.372136 2.491829 3.121255 12 H 4.381407 5.161635 4.364246 3.456798 4.079658 13 C 3.090349 3.533034 3.304977 1.431752 2.167483 14 H 4.118895 4.424597 4.285217 2.136241 2.759720 15 H 2.862935 3.941004 2.552100 3.602533 4.238844 16 H 2.493348 2.317601 2.669665 1.094031 1.880711 11 12 13 14 15 11 C 0.000000 12 H 1.110265 0.000000 13 C 1.335396 2.097578 0.000000 14 H 2.097624 2.372046 1.110257 0.000000 15 H 2.166153 2.750787 3.125532 4.080736 0.000000 16 H 3.260660 4.159402 2.181354 2.633085 4.107085 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 0.307003 1.552177 -0.137611 2 1 0 0.153388 2.274952 0.669432 3 6 0 -1.604627 0.527254 0.457440 4 1 0 -1.444987 0.320798 1.520099 5 1 0 -1.987357 1.519676 0.190213 6 6 0 -1.600700 -0.540337 -0.460838 7 1 0 -1.969974 -1.537178 -0.192121 8 1 0 -1.437659 -0.335065 -1.523047 9 6 0 0.325995 -1.551218 0.143821 10 1 0 -0.065777 -1.785617 1.139630 11 6 0 1.433707 0.670718 -0.068757 12 1 0 2.412099 1.190028 -0.144609 13 6 0 1.442113 -0.657817 0.066171 14 1 0 2.427160 -1.165900 0.131031 15 1 0 -0.083330 1.792552 -1.132855 16 1 0 0.175491 -2.278902 -0.659129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426491 3.3359657 2.1286104 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 121.3903172155 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= 0.700D+00 DiagD=T ESCF= 10.851285 Diff= 0.651D+01 RMSDP= 0.243D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 5.555542 Diff=-0.530D+01 RMSDP= 0.595D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 5.191527 Diff=-0.364D+00 RMSDP= 0.264D-02. It= 4 PL= 0.162D-02 DiagD=F ESCF= 5.142203 Diff=-0.493D-01 RMSDP= 0.397D-03. It= 5 PL= 0.704D-03 DiagD=F ESCF= 5.154644 Diff= 0.124D-01 RMSDP= 0.240D-03. It= 6 PL= 0.311D-03 DiagD=F ESCF= 5.154359 Diff=-0.285D-03 RMSDP= 0.284D-03. It= 7 PL= 0.854D-04 DiagD=F ESCF= 5.154084 Diff=-0.276D-03 RMSDP= 0.640D-04. It= 8 PL= 0.587D-04 DiagD=F ESCF= 5.154168 Diff= 0.845D-04 RMSDP= 0.440D-04. 3-point extrapolation. It= 9 PL= 0.396D-04 DiagD=F ESCF= 5.154159 Diff=-0.873D-05 RMSDP= 0.915D-04. It= 10 PL= 0.157D-03 DiagD=F ESCF= 5.154153 Diff=-0.629D-05 RMSDP= 0.568D-04. It= 11 PL= 0.513D-04 DiagD=F ESCF= 5.154165 Diff= 0.114D-04 RMSDP= 0.388D-04. It= 12 PL= 0.351D-04 DiagD=F ESCF= 5.154158 Diff=-0.682D-05 RMSDP= 0.843D-04. It= 13 PL= 0.215D-05 DiagD=F ESCF= 5.154139 Diff=-0.191D-04 RMSDP= 0.550D-06. It= 14 PL= 0.147D-05 DiagD=F ESCF= 5.154152 Diff= 0.130D-04 RMSDP= 0.439D-06. It= 15 PL= 0.838D-06 DiagD=F ESCF= 5.154152 Diff=-0.957D-09 RMSDP= 0.630D-06. It= 16 PL= 0.277D-06 DiagD=F ESCF= 5.154152 Diff=-0.126D-08 RMSDP= 0.975D-07. Energy= 0.189415295276 NIter= 17. Dipole moment= -0.047097 0.002390 -0.000591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.053019463 -0.029048301 0.017697566 2 1 0.004059587 0.003257624 -0.001163306 3 6 0.056744032 0.027574826 -0.021349189 4 1 -0.004167255 0.000372931 0.001570500 5 1 -0.009858275 -0.002554066 0.001368148 6 6 0.057016244 -0.027622897 0.021546592 7 1 -0.009908911 0.002484943 -0.001390718 8 1 -0.004271267 -0.000274488 -0.001599297 9 6 -0.053168238 0.029140826 -0.017894009 10 1 0.002205201 -0.003967925 0.000961153 11 6 0.003976624 0.005135825 -0.000066393 12 1 -0.000063100 -0.000067010 0.000129397 13 6 0.004020546 -0.005162239 0.000143623 14 1 -0.000055729 0.000044165 -0.000285899 15 1 0.002281067 0.004106188 -0.000910935 16 1 0.004208937 -0.003420402 0.001242768 ------------------------------------------------------------------- Cartesian Forces: Max 0.057016244 RMS 0.018995716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048125917 RMS 0.007637607 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.02432 0.00401 0.00733 0.01361 0.01856 Eigenvalues --- 0.02008 0.02195 0.03299 0.04100 0.04611 Eigenvalues --- 0.05147 0.05394 0.05534 0.06217 0.06416 Eigenvalues --- 0.07246 0.07998 0.08395 0.08896 0.09446 Eigenvalues --- 0.09905 0.10581 0.10804 0.15999 0.16012 Eigenvalues --- 0.18888 0.19042 0.22051 0.32632 0.32651 Eigenvalues --- 0.33605 0.33606 0.33624 0.33626 0.33669 Eigenvalues --- 0.33671 0.33839 0.33841 0.36877 0.37262 Eigenvalues --- 0.38278 0.557201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00968 0.49563 -0.02645 -0.00969 -0.00529 R6 R7 R8 R9 R10 1 -0.00684 -0.08023 -0.00701 -0.00551 0.50253 R11 R12 R13 R14 R15 1 -0.01007 -0.02677 -0.00975 0.00155 0.00528 R16 A1 A2 A3 A4 1 0.00157 -0.08883 0.01113 0.01575 0.01646 A5 A6 A7 A8 A9 1 -0.06683 0.03695 0.00810 -0.11679 -0.03614 A10 A11 A12 A13 A14 1 -0.01219 0.02399 0.02328 0.02197 0.02526 A15 A16 A17 A18 A19 1 -0.03854 -0.01277 -0.12066 0.00940 -0.07084 A20 A21 A22 A23 A24 1 0.01482 -0.08870 0.03936 0.01535 0.01002 A25 A26 A27 A28 A29 1 -0.00511 0.02126 -0.01610 0.02093 -0.00465 A30 D1 D2 D3 D4 1 -0.01626 0.00917 -0.02288 -0.00591 -0.01605 D5 D6 D7 D8 D9 1 -0.04811 -0.03113 -0.00312 -0.03517 -0.01820 D10 D11 D12 D13 D14 1 -0.11849 -0.13234 -0.02329 -0.03714 0.02951 D15 D16 D17 D18 D19 1 0.01566 -0.22386 -0.05565 -0.06001 -0.21914 D20 D21 D22 D23 D24 1 -0.05093 -0.05529 -0.38140 -0.21319 -0.21754 D25 D26 D27 D28 D29 1 -0.02157 -0.03507 -0.00888 -0.03834 -0.05184 D30 D31 D32 D33 D34 1 -0.02565 -0.00549 -0.01898 0.00720 -0.03078 D35 D36 D37 D38 D39 1 -0.01340 0.02696 0.04434 -0.12732 -0.10994 D40 D41 D42 D43 1 0.02164 0.00364 0.00727 -0.01073 RFO step: Lambda0=4.926546481D-02 Lambda=-2.36758302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.02395986 RMS(Int)= 0.00072139 Iteration 2 RMS(Cart)= 0.00066224 RMS(Int)= 0.00019304 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00019304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06778 0.00080 0.00000 -0.00050 -0.00050 2.06728 R2 4.25036 -0.04806 0.00000 0.04271 0.04268 4.29305 R3 2.70645 0.00121 0.00000 -0.00387 -0.00385 2.70260 R4 2.07065 0.00086 0.00000 -0.00040 -0.00040 2.07025 R5 2.06781 0.00086 0.00000 0.00071 0.00071 2.06852 R6 2.07250 0.00074 0.00000 0.00008 0.00008 2.07258 R7 2.66109 0.00037 0.00000 -0.01784 -0.01783 2.64326 R8 2.07204 0.00077 0.00000 0.00004 0.00004 2.07209 R9 2.06751 0.00087 0.00000 0.00064 0.00064 2.06815 R10 4.26745 -0.04813 0.00000 0.04726 0.04723 4.31469 R11 2.07015 0.00086 0.00000 -0.00054 -0.00054 2.06961 R12 2.70562 0.00118 0.00000 -0.00408 -0.00405 2.70156 R13 2.06742 0.00083 0.00000 -0.00049 -0.00049 2.06693 R14 2.09810 -0.00010 0.00000 0.00006 0.00006 2.09816 R15 2.52353 0.00193 0.00000 0.00369 0.00372 2.52726 R16 2.09808 -0.00009 0.00000 0.00007 0.00007 2.09816 A1 1.55735 0.00180 0.00000 -0.02738 -0.02731 1.53004 A2 2.07319 0.00004 0.00000 0.00501 0.00501 2.07819 A3 2.06575 -0.00047 0.00000 0.00509 0.00468 2.07043 A4 1.95568 0.00140 0.00000 0.01236 0.01229 1.96798 A5 1.60830 0.00296 0.00000 -0.01340 -0.01337 1.59493 A6 2.04758 -0.00239 0.00000 0.00306 0.00305 2.05063 A7 1.79149 0.00306 0.00000 0.02329 0.02320 1.81469 A8 1.38960 0.00011 0.00000 -0.05610 -0.05582 1.33377 A9 1.74221 0.00328 0.00000 -0.00237 -0.00225 1.73996 A10 2.04685 -0.00006 0.00000 -0.00648 -0.00626 2.04059 A11 2.08269 -0.00222 0.00000 0.00307 0.00286 2.08555 A12 2.12717 0.00075 0.00000 0.01187 0.01114 2.13832 A13 2.12761 0.00078 0.00000 0.01156 0.01069 2.13831 A14 2.08435 -0.00222 0.00000 0.00380 0.00359 2.08794 A15 1.73873 0.00322 0.00000 -0.00390 -0.00378 1.73495 A16 2.04732 -0.00004 0.00000 -0.00667 -0.00644 2.04088 A17 1.38447 0.00011 0.00000 -0.05825 -0.05796 1.32652 A18 1.78933 0.00316 0.00000 0.02417 0.02408 1.81341 A19 1.60486 0.00289 0.00000 -0.01548 -0.01547 1.58939 A20 1.95115 0.00144 0.00000 0.01098 0.01093 1.96208 A21 1.55465 0.00190 0.00000 -0.02704 -0.02696 1.52770 A22 2.05060 -0.00234 0.00000 0.00438 0.00435 2.05495 A23 2.06649 -0.00044 0.00000 0.00520 0.00473 2.07123 A24 2.07428 0.00000 0.00000 0.00466 0.00461 2.07889 A25 1.98461 0.00228 0.00000 0.00422 0.00423 1.98883 A26 2.24223 -0.00447 0.00000 -0.00452 -0.00454 2.23769 A27 2.05634 0.00218 0.00000 0.00031 0.00032 2.05666 A28 2.24127 -0.00449 0.00000 -0.00492 -0.00493 2.23634 A29 1.98549 0.00229 0.00000 0.00455 0.00455 1.99004 A30 2.05642 0.00220 0.00000 0.00038 0.00038 2.05680 D1 -0.94913 0.00126 0.00000 0.01756 0.01782 -0.93131 D2 1.07324 0.00093 0.00000 -0.00032 -0.00051 1.07273 D3 -3.10027 0.00134 0.00000 0.00688 0.00718 -3.09310 D4 1.16166 0.00246 0.00000 0.01318 0.01331 1.17497 D5 -3.09916 0.00213 0.00000 -0.00471 -0.00502 -3.10418 D6 -0.98949 0.00254 0.00000 0.00250 0.00266 -0.98682 D7 -3.01474 0.00166 0.00000 0.01350 0.01351 -3.00122 D8 -0.99237 0.00132 0.00000 -0.00438 -0.00482 -0.99719 D9 1.11731 0.00173 0.00000 0.00282 0.00286 1.12017 D10 -1.14907 0.00409 0.00000 -0.03596 -0.03600 -1.18507 D11 1.99743 0.00465 0.00000 -0.03796 -0.03799 1.95944 D12 -2.92736 0.00090 0.00000 -0.01217 -0.01219 -2.93955 D13 0.21914 0.00146 0.00000 -0.01416 -0.01418 0.20496 D14 1.52741 -0.00239 0.00000 -0.00498 -0.00498 1.52244 D15 -1.60927 -0.00183 0.00000 -0.00697 -0.00696 -1.61623 D16 2.51015 0.00695 0.00000 -0.08332 -0.08338 2.42677 D17 -0.87092 -0.00032 0.00000 -0.04143 -0.04140 -0.91233 D18 1.05540 0.00479 0.00000 -0.01324 -0.01322 1.04218 D19 0.57954 0.00195 0.00000 -0.11122 -0.11127 0.46827 D20 -2.80153 -0.00533 0.00000 -0.06933 -0.06930 -2.87082 D21 -0.87521 -0.00022 0.00000 -0.04114 -0.04111 -0.91632 D22 -2.31016 0.00915 0.00000 -0.14983 -0.14996 -2.46012 D23 0.59195 0.00187 0.00000 -0.10794 -0.10798 0.48397 D24 2.51827 0.00699 0.00000 -0.07974 -0.07980 2.43847 D25 1.11103 0.00170 0.00000 -0.00107 -0.00102 1.11001 D26 -0.99617 0.00250 0.00000 -0.00147 -0.00129 -0.99746 D27 -3.10590 0.00132 0.00000 0.00333 0.00364 -3.10226 D28 -0.99904 0.00127 0.00000 -0.00839 -0.00889 -1.00792 D29 -3.10624 0.00207 0.00000 -0.00879 -0.00915 -3.11539 D30 1.06721 0.00089 0.00000 -0.00400 -0.00422 1.06299 D31 -3.02130 0.00162 0.00000 0.00999 0.00999 -3.01130 D32 1.15469 0.00242 0.00000 0.00959 0.00972 1.16442 D33 -0.95504 0.00123 0.00000 0.01438 0.01465 -0.94039 D34 0.22955 0.00149 0.00000 -0.00862 -0.00866 0.22089 D35 -2.91381 0.00095 0.00000 -0.00393 -0.00397 -2.91778 D36 -1.59331 -0.00177 0.00000 0.00135 0.00135 -1.59196 D37 1.54652 -0.00231 0.00000 0.00604 0.00604 1.55256 D38 2.00210 0.00479 0.00000 -0.03304 -0.03310 1.96900 D39 -1.14126 0.00425 0.00000 -0.02836 -0.02841 -1.16967 D40 0.02994 0.00029 0.00000 0.01353 0.01349 0.04343 D41 -3.10982 0.00085 0.00000 0.00868 0.00864 -3.10118 D42 -3.10657 0.00087 0.00000 0.01146 0.01143 -3.09514 D43 0.03685 0.00143 0.00000 0.00661 0.00658 0.04343 Item Value Threshold Converged? Maximum Force 0.048126 0.000450 NO RMS Force 0.007638 0.000300 NO Maximum Displacement 0.099266 0.001800 NO RMS Displacement 0.023950 0.001200 NO Predicted change in Energy= 7.346658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318704 1.541684 -0.167178 2 1 0 0.147641 2.262441 0.637803 3 6 0 -1.626037 0.538634 0.443453 4 1 0 -1.501185 0.349862 1.514414 5 1 0 -1.938043 1.548400 0.150338 6 6 0 -1.626599 -0.537567 -0.450024 7 1 0 -1.932636 -1.548339 -0.155076 8 1 0 -1.494467 -0.352167 -1.520497 9 6 0 0.324359 -1.544286 0.177226 10 1 0 -0.079262 -1.751611 1.173993 11 6 0 1.443935 0.662753 -0.085473 12 1 0 2.424187 1.175442 -0.180416 13 6 0 1.446807 -0.663862 0.083736 14 1 0 2.429559 -1.174534 0.162303 15 1 0 -0.078031 1.764018 -1.163848 16 1 0 0.150571 -2.271555 -0.621032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093960 0.000000 3 C 2.271783 2.480971 0.000000 4 H 2.749580 2.673019 1.094614 0.000000 5 H 2.278984 2.257776 1.096764 1.867630 0.000000 6 C 2.861380 3.488745 1.398753 2.159230 2.192873 7 H 3.823209 4.413418 2.192646 2.564471 3.111769 8 H 2.950549 3.767089 2.160541 3.115056 2.569165 9 C 3.105134 3.838558 2.865916 2.951013 3.831957 10 H 3.578116 4.056058 2.858570 2.560066 3.923393 11 C 1.430154 2.182317 3.117675 3.366195 3.503962 12 H 2.137140 2.652115 4.147174 4.354604 4.390620 13 C 2.489982 3.249319 3.319302 3.430034 4.044224 14 H 3.455735 4.152836 4.411558 4.427497 5.146888 15 H 1.095529 1.882897 2.545840 3.346385 2.287623 16 H 3.843832 4.705507 3.490935 3.763011 4.421468 6 7 8 9 10 6 C 0.000000 7 H 1.096501 0.000000 8 H 1.094416 1.867403 0.000000 9 C 2.283235 2.281330 2.758902 0.000000 10 H 2.550605 2.289702 3.349854 1.095189 0.000000 11 C 3.316903 4.036707 3.423969 2.488670 3.120182 12 H 4.406355 5.138243 4.414211 3.454577 4.082808 13 C 3.121967 3.501423 3.364790 1.429606 2.168120 14 H 4.151276 4.389670 4.348113 2.137476 2.765993 15 H 2.864420 3.927962 2.571328 3.592390 4.221984 16 H 2.488834 2.253865 2.683140 1.093772 1.882891 11 12 13 14 15 11 C 0.000000 12 H 1.110297 0.000000 13 C 1.337366 2.099545 0.000000 14 H 2.099635 2.374841 1.110297 0.000000 15 H 2.166116 2.752210 3.126692 4.084332 0.000000 16 H 3.251119 4.152741 2.182109 2.647802 4.078327 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 0.314538 1.546928 -0.134014 2 1 0 0.140225 2.249133 0.686516 3 6 0 -1.624534 0.520672 0.455728 4 1 0 -1.498005 0.309352 1.522272 5 1 0 -1.942008 1.534913 0.184772 6 6 0 -1.620042 -0.535868 -0.460903 7 1 0 -1.920595 -1.554396 -0.187808 8 1 0 -1.489572 -0.326583 -1.527169 9 6 0 0.336562 -1.545719 0.143304 10 1 0 -0.065326 -1.776748 1.135549 11 6 0 1.444404 0.672344 -0.072009 12 1 0 2.421899 1.192108 -0.156319 13 6 0 1.454327 -0.657599 0.068355 14 1 0 2.439788 -1.164694 0.135294 15 1 0 -0.083999 1.788761 -1.125411 16 1 0 0.166067 -2.256390 -0.670463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4695080 3.2817570 2.1126038 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 121.2551118533 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= 0.700D+00 DiagD=T ESCF= 11.054529 Diff= 0.672D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 5.755083 Diff=-0.530D+01 RMSDP= 0.596D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 5.390699 Diff=-0.364D+00 RMSDP= 0.266D-02. It= 4 PL= 0.162D-02 DiagD=F ESCF= 5.340945 Diff=-0.498D-01 RMSDP= 0.437D-03. It= 5 PL= 0.708D-03 DiagD=F ESCF= 5.353303 Diff= 0.124D-01 RMSDP= 0.275D-03. It= 6 PL= 0.320D-03 DiagD=F ESCF= 5.352939 Diff=-0.364D-03 RMSDP= 0.340D-03. It= 7 PL= 0.107D-03 DiagD=F ESCF= 5.352550 Diff=-0.389D-03 RMSDP= 0.801D-04. It= 8 PL= 0.770D-04 DiagD=F ESCF= 5.352667 Diff= 0.117D-03 RMSDP= 0.563D-04. 3-point extrapolation. It= 9 PL= 0.546D-04 DiagD=F ESCF= 5.352653 Diff=-0.143D-04 RMSDP= 0.125D-03. It= 10 PL= 0.218D-03 DiagD=F ESCF= 5.352644 Diff=-0.865D-05 RMSDP= 0.702D-04. It= 11 PL= 0.670D-04 DiagD=F ESCF= 5.352660 Diff= 0.162D-04 RMSDP= 0.491D-04. It= 12 PL= 0.480D-04 DiagD=F ESCF= 5.352649 Diff=-0.108D-04 RMSDP= 0.114D-03. It= 13 PL= 0.257D-05 DiagD=F ESCF= 5.352615 Diff=-0.347D-04 RMSDP= 0.131D-05. It= 14 PL= 0.217D-05 DiagD=F ESCF= 5.352639 Diff= 0.241D-04 RMSDP= 0.105D-05. It= 15 PL= 0.154D-05 DiagD=F ESCF= 5.352639 Diff=-0.501D-08 RMSDP= 0.216D-05. It= 16 PL= 0.552D-06 DiagD=F ESCF= 5.352639 Diff=-0.131D-07 RMSDP= 0.227D-06. It= 17 PL= 0.431D-06 DiagD=F ESCF= 5.352639 Diff= 0.750D-08 RMSDP= 0.168D-06. 3-point extrapolation. It= 18 PL= 0.333D-06 DiagD=F ESCF= 5.352639 Diff=-0.135D-09 RMSDP= 0.423D-06. It= 19 PL= 0.135D-05 DiagD=F ESCF= 5.352639 Diff=-0.674D-10 RMSDP= 0.197D-06. It= 20 PL= 0.380D-06 DiagD=F ESCF= 5.352639 Diff= 0.124D-09 RMSDP= 0.146D-06. It= 21 PL= 0.305D-06 DiagD=F ESCF= 5.352639 Diff=-0.920D-10 RMSDP= 0.440D-06. It= 22 PL= 0.667D-07 DiagD=F ESCF= 5.352639 Diff=-0.498D-09 RMSDP= 0.165D-07. Energy= 0.196709703789 NIter= 23. Dipole moment= -0.043609 0.003776 -0.001006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045855143 -0.025913580 0.015528930 2 1 0.004188169 0.003156453 -0.001049954 3 6 0.051016718 0.023023971 -0.018405465 4 1 -0.003434932 0.000724165 0.001408292 5 1 -0.011159307 -0.002510002 0.000836705 6 6 0.051381562 -0.023094280 0.018638399 7 1 -0.011222844 0.002404788 -0.000894565 8 1 -0.003567116 -0.000578066 -0.001428698 9 6 -0.045999537 0.026074210 -0.015751459 10 1 0.002116198 -0.003883292 0.000815134 11 6 0.003112804 0.004159223 0.000235911 12 1 -0.000222480 -0.000212395 0.000096055 13 6 0.003133825 -0.004229522 -0.000056194 14 1 -0.000221515 0.000171412 -0.000437989 15 1 0.002286958 0.004162919 -0.000762434 16 1 0.004446639 -0.003456003 0.001227332 ------------------------------------------------------------------- Cartesian Forces: Max 0.051381562 RMS 0.016773896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040974094 RMS 0.006585897 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.02876 0.00379 0.00725 0.01347 0.01852 Eigenvalues --- 0.02021 0.02194 0.03400 0.03953 0.04511 Eigenvalues --- 0.05211 0.05372 0.05467 0.06130 0.06526 Eigenvalues --- 0.06985 0.08068 0.08429 0.09006 0.09557 Eigenvalues --- 0.10032 0.10607 0.10834 0.15998 0.16012 Eigenvalues --- 0.18955 0.19075 0.22045 0.32631 0.32651 Eigenvalues --- 0.33605 0.33606 0.33624 0.33626 0.33669 Eigenvalues --- 0.33671 0.33839 0.33840 0.36891 0.37249 Eigenvalues --- 0.38241 0.557031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01016 0.50114 -0.03233 -0.01012 -0.00424 R6 R7 R8 R9 R10 1 -0.00689 -0.08737 -0.00697 -0.00443 0.50714 R11 R12 R13 R14 R15 1 -0.01063 -0.03307 -0.01010 -0.00008 0.00154 R16 A1 A2 A3 A4 1 -0.00012 -0.08884 0.00915 0.01340 0.01674 A5 A6 A7 A8 A9 1 -0.06444 0.03605 0.00930 -0.10906 -0.03277 A10 A11 A12 A13 A14 1 -0.01552 0.02299 0.01953 0.01702 0.02494 A15 A16 A17 A18 A19 1 -0.03591 -0.01622 -0.11327 0.01241 -0.07044 A20 A21 A22 A23 A24 1 0.01524 -0.08627 0.03949 0.01273 0.00639 A25 A26 A27 A28 A29 1 -0.00399 0.02207 -0.01805 0.02164 -0.00352 A30 D1 D2 D3 D4 1 -0.01817 0.01806 -0.01723 0.00298 -0.00966 D5 D6 D7 D8 D9 1 -0.04495 -0.02474 0.00297 -0.03232 -0.01211 D10 D11 D12 D13 D14 1 -0.12396 -0.13716 -0.02756 -0.04077 0.02253 D15 D16 D17 D18 D19 1 0.00933 -0.22087 -0.06599 -0.06508 -0.21949 D20 D21 D22 D23 D24 1 -0.06460 -0.06370 -0.36941 -0.21453 -0.21362 D25 D26 D27 D28 D29 1 -0.01826 -0.03174 -0.00257 -0.03790 -0.05138 D30 D31 D32 D33 D34 1 -0.02220 -0.00116 -0.01464 0.01454 -0.03052 D35 D36 D37 D38 D39 1 -0.01140 0.02643 0.04555 -0.12587 -0.10675 D40 D41 D42 D43 1 0.02181 0.00209 0.00815 -0.01158 RFO step: Lambda0=4.099082358D-02 Lambda=-1.72160376D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.02440660 RMS(Int)= 0.00062156 Iteration 2 RMS(Cart)= 0.00058317 RMS(Int)= 0.00015673 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06728 0.00065 0.00000 -0.00084 -0.00084 2.06645 R2 4.29305 -0.04090 0.00000 0.05172 0.05173 4.34477 R3 2.70260 0.00041 0.00000 -0.00701 -0.00703 2.69557 R4 2.07025 0.00071 0.00000 -0.00077 -0.00077 2.06948 R5 2.06852 0.00086 0.00000 0.00111 0.00111 2.06964 R6 2.07258 0.00064 0.00000 -0.00008 -0.00008 2.07251 R7 2.64326 0.00002 0.00000 -0.02056 -0.02056 2.62270 R8 2.07209 0.00067 0.00000 -0.00007 -0.00007 2.07202 R9 2.06815 0.00087 0.00000 0.00105 0.00105 2.06920 R10 4.31469 -0.04097 0.00000 0.05552 0.05554 4.37023 R11 2.06961 0.00070 0.00000 -0.00096 -0.00096 2.06865 R12 2.70156 0.00033 0.00000 -0.00752 -0.00752 2.69405 R13 2.06693 0.00070 0.00000 -0.00076 -0.00076 2.06617 R14 2.09816 -0.00030 0.00000 -0.00076 -0.00076 2.09739 R15 2.52726 0.00073 0.00000 0.00118 0.00116 2.52842 R16 2.09816 -0.00031 0.00000 -0.00079 -0.00079 2.09737 A1 1.53004 0.00213 0.00000 -0.02585 -0.02581 1.50423 A2 2.07819 -0.00006 0.00000 0.00344 0.00348 2.08167 A3 2.07043 -0.00035 0.00000 0.00432 0.00398 2.07440 A4 1.96798 0.00100 0.00000 0.01217 0.01212 1.98009 A5 1.59493 0.00292 0.00000 -0.01154 -0.01151 1.58342 A6 2.05063 -0.00218 0.00000 0.00321 0.00316 2.05379 A7 1.81469 0.00254 0.00000 0.02283 0.02277 1.83746 A8 1.33377 0.00105 0.00000 -0.04813 -0.04795 1.28582 A9 1.73996 0.00276 0.00000 0.00027 0.00032 1.74028 A10 2.04059 0.00000 0.00000 -0.00858 -0.00827 2.03232 A11 2.08555 -0.00185 0.00000 0.00355 0.00333 2.08889 A12 2.13832 0.00058 0.00000 0.00999 0.00954 2.14785 A13 2.13831 0.00061 0.00000 0.00917 0.00860 2.14691 A14 2.08794 -0.00184 0.00000 0.00472 0.00451 2.09245 A15 1.73495 0.00268 0.00000 -0.00175 -0.00169 1.73326 A16 2.04088 0.00003 0.00000 -0.00890 -0.00853 2.03235 A17 1.32652 0.00106 0.00000 -0.05044 -0.05025 1.27627 A18 1.81341 0.00268 0.00000 0.02490 0.02482 1.83823 A19 1.58939 0.00278 0.00000 -0.01471 -0.01469 1.57470 A20 1.96208 0.00105 0.00000 0.01045 0.01044 1.97252 A21 1.52770 0.00230 0.00000 -0.02395 -0.02391 1.50379 A22 2.05495 -0.00208 0.00000 0.00510 0.00505 2.06000 A23 2.07123 -0.00030 0.00000 0.00437 0.00399 2.07521 A24 2.07889 -0.00014 0.00000 0.00235 0.00234 2.08123 A25 1.98883 0.00184 0.00000 0.00381 0.00385 1.99268 A26 2.23769 -0.00348 0.00000 -0.00231 -0.00239 2.23530 A27 2.05666 0.00164 0.00000 -0.00150 -0.00146 2.05520 A28 2.23634 -0.00350 0.00000 -0.00293 -0.00300 2.23334 A29 1.99004 0.00185 0.00000 0.00423 0.00426 1.99430 A30 2.05680 0.00166 0.00000 -0.00132 -0.00129 2.05551 D1 -0.93131 0.00126 0.00000 0.02840 0.02868 -0.90263 D2 1.07273 0.00104 0.00000 0.00820 0.00806 1.08079 D3 -3.09310 0.00120 0.00000 0.01589 0.01612 -3.07698 D4 1.17497 0.00238 0.00000 0.02266 0.02285 1.19781 D5 -3.10418 0.00217 0.00000 0.00246 0.00222 -3.10196 D6 -0.98682 0.00233 0.00000 0.01015 0.01028 -0.97654 D7 -3.00122 0.00169 0.00000 0.02383 0.02389 -2.97734 D8 -0.99719 0.00147 0.00000 0.00362 0.00327 -0.99392 D9 1.12017 0.00163 0.00000 0.01132 0.01133 1.13150 D10 -1.18507 0.00394 0.00000 -0.04066 -0.04068 -1.22575 D11 1.95944 0.00452 0.00000 -0.04166 -0.04166 1.91778 D12 -2.93955 0.00064 0.00000 -0.01772 -0.01772 -2.95727 D13 0.20496 0.00122 0.00000 -0.01871 -0.01870 0.18627 D14 1.52244 -0.00246 0.00000 -0.01281 -0.01281 1.50963 D15 -1.61623 -0.00188 0.00000 -0.01381 -0.01379 -1.63002 D16 2.42677 0.00676 0.00000 -0.07954 -0.07954 2.34723 D17 -0.91233 -0.00053 0.00000 -0.05018 -0.05011 -0.96244 D18 1.04218 0.00381 0.00000 -0.01905 -0.01895 1.02323 D19 0.46827 0.00255 0.00000 -0.10910 -0.10912 0.35915 D20 -2.87082 -0.00474 0.00000 -0.07973 -0.07970 -2.95052 D21 -0.91632 -0.00039 0.00000 -0.04860 -0.04853 -0.96485 D22 -2.46012 0.00975 0.00000 -0.13592 -0.13601 -2.59614 D23 0.48397 0.00246 0.00000 -0.10655 -0.10659 0.37738 D24 2.43847 0.00680 0.00000 -0.07542 -0.07542 2.36305 D25 1.11001 0.00156 0.00000 0.00290 0.00291 1.11292 D26 -0.99746 0.00224 0.00000 0.00165 0.00179 -0.99566 D27 -3.10226 0.00114 0.00000 0.00791 0.00816 -3.09410 D28 -1.00792 0.00139 0.00000 -0.00477 -0.00520 -1.01312 D29 -3.11539 0.00207 0.00000 -0.00602 -0.00632 -3.12171 D30 1.06299 0.00097 0.00000 0.00023 0.00005 1.06304 D31 -3.01130 0.00162 0.00000 0.01644 0.01651 -2.99480 D32 1.16442 0.00230 0.00000 0.01519 0.01539 1.17980 D33 -0.94039 0.00120 0.00000 0.02145 0.02175 -0.91864 D34 0.22089 0.00131 0.00000 -0.00785 -0.00786 0.21303 D35 -2.91778 0.00076 0.00000 -0.00175 -0.00176 -2.91954 D36 -1.59196 -0.00172 0.00000 0.00111 0.00111 -1.59085 D37 1.55256 -0.00226 0.00000 0.00720 0.00721 1.55977 D38 1.96900 0.00479 0.00000 -0.03004 -0.03006 1.93894 D39 -1.16967 0.00425 0.00000 -0.02395 -0.02396 -1.19363 D40 0.04343 0.00009 0.00000 0.01366 0.01363 0.05706 D41 -3.10118 0.00065 0.00000 0.00737 0.00735 -3.09383 D42 -3.09514 0.00069 0.00000 0.01262 0.01261 -3.08253 D43 0.04343 0.00125 0.00000 0.00633 0.00633 0.04977 Item Value Threshold Converged? Maximum Force 0.040974 0.000450 NO RMS Force 0.006586 0.000300 NO Maximum Displacement 0.115266 0.001800 NO RMS Displacement 0.024406 0.001200 NO Predicted change in Energy= 7.112326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331892 1.536752 -0.164970 2 1 0 0.142815 2.235972 0.654250 3 6 0 -1.648168 0.535206 0.437011 4 1 0 -1.562181 0.349343 1.512898 5 1 0 -1.899585 1.559678 0.136928 6 6 0 -1.647877 -0.534355 -0.447426 7 1 0 -1.891704 -1.559665 -0.144903 8 1 0 -1.552557 -0.352913 -1.523045 9 6 0 0.337992 -1.539040 0.181210 10 1 0 -0.074243 -1.742017 1.174784 11 6 0 1.456244 0.662152 -0.089945 12 1 0 2.436411 1.171826 -0.196562 13 6 0 1.459581 -0.664047 0.087196 14 1 0 2.442840 -1.172811 0.165915 15 1 0 -0.069462 1.765126 -1.157971 16 1 0 0.147505 -2.251890 -0.625646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093518 0.000000 3 C 2.299155 2.479399 0.000000 4 H 2.795120 2.683963 1.095204 0.000000 5 H 2.251923 2.212779 1.096724 1.863343 0.000000 6 C 2.879019 3.477784 1.387872 2.152007 2.188561 7 H 3.812162 4.380043 2.187788 2.549745 3.132059 8 H 2.994387 3.783811 2.154000 3.116120 2.556158 9 C 3.095218 3.809538 2.883186 2.991662 3.822403 10 H 3.565139 4.017769 2.864838 2.588835 3.912826 11 C 1.426436 2.180787 3.151376 3.431886 3.481179 12 H 2.136157 2.667747 4.182163 4.425773 4.366063 13 C 2.485717 3.235048 3.349430 3.491508 4.028824 14 H 3.450698 4.141062 4.441527 4.491270 5.130691 15 H 1.095122 1.884384 2.559099 3.371379 2.251293 16 H 3.820998 4.666804 3.481606 3.776613 4.393192 6 7 8 9 10 6 C 0.000000 7 H 1.096464 0.000000 8 H 1.094972 1.862941 0.000000 9 C 2.312628 2.253512 2.808123 0.000000 10 H 2.562486 2.253439 3.375397 1.094681 0.000000 11 C 3.345891 4.018487 3.483822 2.483799 3.118005 12 H 4.433441 5.118231 4.471717 3.448894 4.083437 13 C 3.155778 3.476652 3.429673 1.425628 2.167368 14 H 4.185425 4.362858 4.414524 2.136526 2.770834 15 H 2.878173 3.924425 2.611310 3.588446 4.212105 16 H 2.491000 2.206504 2.702156 1.093369 1.884327 11 12 13 14 15 11 C 0.000000 12 H 1.109894 0.000000 13 C 1.337981 2.098844 0.000000 14 H 2.099030 2.372500 1.109881 0.000000 15 H 2.164489 2.748766 3.128786 4.086052 0.000000 16 H 3.239045 4.140656 2.179663 2.656980 4.057938 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 0.326046 1.542538 -0.128738 2 1 0 0.133671 2.220878 0.707102 3 6 0 -1.647740 0.515543 0.450542 4 1 0 -1.559773 0.304509 1.521616 5 1 0 -1.905267 1.545436 0.175221 6 6 0 -1.642087 -0.532550 -0.459215 7 1 0 -1.879787 -1.566182 -0.181119 8 1 0 -1.548725 -0.324903 -1.530256 9 6 0 0.350031 -1.540565 0.143796 10 1 0 -0.060188 -1.769598 1.132527 11 6 0 1.455444 0.672860 -0.075452 12 1 0 2.432589 1.190553 -0.170555 13 6 0 1.466517 -0.657154 0.069926 14 1 0 2.452737 -1.162004 0.135753 15 1 0 -0.077456 1.792279 -1.115707 16 1 0 0.162935 -2.235003 -0.679737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4974393 3.2209690 2.0922369 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 121.0866330432 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= 0.699D+00 DiagD=T ESCF= 11.242566 Diff= 0.691D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 5.948582 Diff=-0.529D+01 RMSDP= 0.597D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 5.584297 Diff=-0.364D+00 RMSDP= 0.270D-02. It= 4 PL= 0.162D-02 DiagD=F ESCF= 5.533913 Diff=-0.504D-01 RMSDP= 0.495D-03. It= 5 PL= 0.716D-03 DiagD=F ESCF= 5.546120 Diff= 0.122D-01 RMSDP= 0.326D-03. It= 6 PL= 0.350D-03 DiagD=F ESCF= 5.545620 Diff=-0.500D-03 RMSDP= 0.427D-03. It= 7 PL= 0.142D-03 DiagD=F ESCF= 5.545020 Diff=-0.600D-03 RMSDP= 0.103D-03. It= 8 PL= 0.109D-03 DiagD=F ESCF= 5.545201 Diff= 0.181D-03 RMSDP= 0.747D-04. 3-point extrapolation. It= 9 PL= 0.783D-04 DiagD=F ESCF= 5.545176 Diff=-0.250D-04 RMSDP= 0.178D-03. It= 10 PL= 0.313D-03 DiagD=F ESCF= 5.545163 Diff=-0.129D-04 RMSDP= 0.900D-04. It= 11 PL= 0.924D-04 DiagD=F ESCF= 5.545188 Diff= 0.248D-04 RMSDP= 0.646D-04. It= 12 PL= 0.676D-04 DiagD=F ESCF= 5.545170 Diff=-0.187D-04 RMSDP= 0.164D-03. It= 13 PL= 0.718D-05 DiagD=F ESCF= 5.545099 Diff=-0.702D-04 RMSDP= 0.457D-05. It= 14 PL= 0.534D-05 DiagD=F ESCF= 5.545149 Diff= 0.495D-04 RMSDP= 0.373D-05. 3-point extrapolation. It= 15 PL= 0.445D-05 DiagD=F ESCF= 5.545149 Diff=-0.616D-07 RMSDP= 0.117D-04. It= 16 PL= 0.202D-04 DiagD=F ESCF= 5.545149 Diff=-0.182D-07 RMSDP= 0.414D-05. It= 17 PL= 0.493D-05 DiagD=F ESCF= 5.545149 Diff= 0.385D-07 RMSDP= 0.319D-05. It= 18 PL= 0.390D-05 DiagD=F ESCF= 5.545149 Diff=-0.449D-07 RMSDP= 0.120D-04. It= 19 PL= 0.361D-06 DiagD=F ESCF= 5.545148 Diff=-0.350D-06 RMSDP= 0.253D-06. It= 20 PL= 0.230D-06 DiagD=F ESCF= 5.545149 Diff= 0.282D-06 RMSDP= 0.160D-06. It= 21 PL= 0.126D-06 DiagD=F ESCF= 5.545149 Diff=-0.119D-09 RMSDP= 0.221D-06. It= 22 PL= 0.417D-07 DiagD=F ESCF= 5.545149 Diff=-0.170D-09 RMSDP= 0.677D-07. Energy= 0.203784453364 NIter= 23. Dipole moment= -0.040478 0.005768 -0.001605 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038880380 -0.021334520 0.012882004 2 1 0.003718190 0.002840795 -0.000649875 3 6 0.044016880 0.018507510 -0.014591811 4 1 -0.002294317 0.001011221 0.001229600 5 1 -0.011636750 -0.002203955 0.000146194 6 6 0.044448745 -0.018587327 0.014860258 7 1 -0.011722722 0.002044092 -0.000288824 8 1 -0.002451624 -0.000797032 -0.001216535 9 6 -0.039033261 0.021520645 -0.013039442 10 1 0.001579648 -0.003506026 0.000710085 11 6 0.002874320 0.004594151 0.000397573 12 1 0.000059794 -0.000094558 -0.000139719 13 6 0.002914199 -0.004637788 0.000067745 14 1 0.000079720 0.000000844 -0.000725213 15 1 0.002057093 0.004149836 -0.000687313 16 1 0.004270465 -0.003507888 0.001045273 ------------------------------------------------------------------- Cartesian Forces: Max 0.044448745 RMS 0.014269475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033597584 RMS 0.005510656 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03192 0.00359 0.00707 0.01330 0.01839 Eigenvalues --- 0.02037 0.02191 0.03517 0.03819 0.04417 Eigenvalues --- 0.05229 0.05335 0.05409 0.06070 0.06574 Eigenvalues --- 0.06737 0.08135 0.08441 0.09100 0.09632 Eigenvalues --- 0.10154 0.10659 0.10872 0.15997 0.16012 Eigenvalues --- 0.19033 0.19146 0.22038 0.32630 0.32651 Eigenvalues --- 0.33605 0.33606 0.33624 0.33626 0.33669 Eigenvalues --- 0.33671 0.33838 0.33840 0.36894 0.37239 Eigenvalues --- 0.38258 0.556751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00931 0.50438 -0.02943 -0.00925 -0.00289 R6 R7 R8 R9 R10 1 -0.00664 -0.09032 -0.00661 -0.00321 0.51249 R11 R12 R13 R14 R15 1 -0.00999 -0.03013 -0.00888 0.00181 0.00893 R16 A1 A2 A3 A4 1 0.00174 -0.09335 0.01042 0.01052 0.01536 A5 A6 A7 A8 A9 1 -0.06240 0.03549 0.00759 -0.10530 -0.02746 A10 A11 A12 A13 A14 1 -0.01692 0.02187 0.01716 0.01223 0.02582 A15 A16 A17 A18 A19 1 -0.03285 -0.01764 -0.10954 0.01322 -0.07362 A20 A21 A22 A23 A24 1 0.01301 -0.08485 0.04186 0.00945 0.00450 A25 A26 A27 A28 A29 1 -0.00305 0.02237 -0.01930 0.02179 -0.00231 A30 D1 D2 D3 D4 1 -0.01963 0.02717 -0.01011 0.01225 -0.00188 D5 D6 D7 D8 D9 1 -0.03916 -0.01681 0.01022 -0.02706 -0.00471 D10 D11 D12 D13 D14 1 -0.13848 -0.14893 -0.03591 -0.04636 0.01275 D15 D16 D17 D18 D19 1 0.00230 -0.21633 -0.06957 -0.06512 -0.21610 D20 D21 D22 D23 D24 1 -0.06933 -0.06489 -0.35886 -0.21210 -0.20765 D25 D26 D27 D28 D29 1 -0.01718 -0.03069 0.00055 -0.03784 -0.05135 D30 D31 D32 D33 D34 1 -0.02010 0.00189 -0.01162 0.01963 -0.02672 D35 D36 D37 D38 D39 1 -0.00435 0.03441 0.05678 -0.12286 -0.10050 D40 D41 D42 D43 1 0.02156 -0.00140 0.01077 -0.01219 RFO step: Lambda0=3.262770659D-02 Lambda=-1.20819808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.02534599 RMS(Int)= 0.00053652 Iteration 2 RMS(Cart)= 0.00051794 RMS(Int)= 0.00013143 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06645 0.00069 0.00000 -0.00044 -0.00044 2.06601 R2 4.34477 -0.03356 0.00000 0.05811 0.05812 4.40289 R3 2.69557 0.00102 0.00000 -0.00506 -0.00510 2.69047 R4 2.06948 0.00073 0.00000 -0.00042 -0.00042 2.06907 R5 2.06964 0.00086 0.00000 0.00161 0.00161 2.07124 R6 2.07251 0.00057 0.00000 -0.00007 -0.00007 2.07243 R7 2.62270 0.00035 0.00000 -0.02071 -0.02073 2.60197 R8 2.07202 0.00062 0.00000 -0.00007 -0.00007 2.07195 R9 2.06920 0.00085 0.00000 0.00145 0.00145 2.07064 R10 4.37023 -0.03360 0.00000 0.06529 0.06535 4.43558 R11 2.06865 0.00070 0.00000 -0.00076 -0.00076 2.06789 R12 2.69405 0.00098 0.00000 -0.00579 -0.00579 2.68825 R13 2.06617 0.00077 0.00000 -0.00023 -0.00023 2.06594 R14 2.09739 0.00002 0.00000 0.00039 0.00039 2.09778 R15 2.52842 0.00219 0.00000 0.00466 0.00462 2.53303 R16 2.09737 0.00002 0.00000 0.00035 0.00035 2.09772 A1 1.50423 0.00205 0.00000 -0.02732 -0.02727 1.47696 A2 2.08167 0.00006 0.00000 0.00335 0.00337 2.08505 A3 2.07440 -0.00029 0.00000 0.00331 0.00296 2.07736 A4 1.98009 0.00061 0.00000 0.01091 0.01082 1.99091 A5 1.58342 0.00272 0.00000 -0.01021 -0.01015 1.57328 A6 2.05379 -0.00192 0.00000 0.00415 0.00408 2.05787 A7 1.83746 0.00192 0.00000 0.01869 0.01866 1.85612 A8 1.28582 0.00137 0.00000 -0.04106 -0.04094 1.24489 A9 1.74028 0.00253 0.00000 0.00423 0.00416 1.74444 A10 2.03232 0.00006 0.00000 -0.00918 -0.00891 2.02341 A11 2.08889 -0.00157 0.00000 0.00410 0.00390 2.09278 A12 2.14785 0.00049 0.00000 0.00804 0.00781 2.15566 A13 2.14691 0.00051 0.00000 0.00615 0.00579 2.15269 A14 2.09245 -0.00154 0.00000 0.00656 0.00635 2.09881 A15 1.73326 0.00237 0.00000 0.00035 0.00034 1.73360 A16 2.03235 0.00009 0.00000 -0.00970 -0.00934 2.02301 A17 1.27627 0.00142 0.00000 -0.04345 -0.04335 1.23292 A18 1.83823 0.00213 0.00000 0.02229 0.02221 1.86044 A19 1.57470 0.00241 0.00000 -0.01661 -0.01657 1.55813 A20 1.97252 0.00065 0.00000 0.00690 0.00692 1.97945 A21 1.50379 0.00241 0.00000 -0.02168 -0.02167 1.48212 A22 2.06000 -0.00171 0.00000 0.00780 0.00769 2.06770 A23 2.07521 -0.00025 0.00000 0.00326 0.00285 2.07807 A24 2.08123 -0.00013 0.00000 0.00108 0.00103 2.08226 A25 1.99268 0.00151 0.00000 0.00286 0.00293 1.99562 A26 2.23530 -0.00281 0.00000 0.00028 0.00013 2.23543 A27 2.05520 0.00130 0.00000 -0.00314 -0.00307 2.05213 A28 2.23334 -0.00283 0.00000 -0.00101 -0.00112 2.23221 A29 1.99430 0.00153 0.00000 0.00376 0.00380 1.99810 A30 2.05551 0.00130 0.00000 -0.00283 -0.00279 2.05273 D1 -0.90263 0.00118 0.00000 0.04207 0.04233 -0.86030 D2 1.08079 0.00109 0.00000 0.02166 0.02160 1.10239 D3 -3.07698 0.00103 0.00000 0.02822 0.02839 -3.04859 D4 1.19781 0.00231 0.00000 0.03503 0.03520 1.23302 D5 -3.10196 0.00222 0.00000 0.01461 0.01447 -3.08748 D6 -0.97654 0.00216 0.00000 0.02117 0.02126 -0.95528 D7 -2.97734 0.00171 0.00000 0.03744 0.03749 -2.93985 D8 -0.99392 0.00162 0.00000 0.01703 0.01676 -0.97716 D9 1.13150 0.00155 0.00000 0.02358 0.02355 1.15504 D10 -1.22575 0.00336 0.00000 -0.05530 -0.05532 -1.28107 D11 1.91778 0.00397 0.00000 -0.05346 -0.05346 1.86432 D12 -2.95727 0.00034 0.00000 -0.02953 -0.02950 -2.98677 D13 0.18627 0.00095 0.00000 -0.02769 -0.02765 0.15862 D14 1.50963 -0.00239 0.00000 -0.02606 -0.02604 1.48360 D15 -1.63002 -0.00178 0.00000 -0.02422 -0.02418 -1.65420 D16 2.34723 0.00647 0.00000 -0.07311 -0.07307 2.27416 D17 -0.96244 -0.00033 0.00000 -0.05208 -0.05200 -1.01444 D18 1.02323 0.00328 0.00000 -0.02154 -0.02141 1.00182 D19 0.35915 0.00302 0.00000 -0.10089 -0.10090 0.25825 D20 -2.95052 -0.00378 0.00000 -0.07986 -0.07983 -3.03036 D21 -0.96485 -0.00017 0.00000 -0.04933 -0.04925 -1.01410 D22 -2.59614 0.00970 0.00000 -0.11928 -0.11934 -2.71547 D23 0.37738 0.00290 0.00000 -0.09824 -0.09827 0.27911 D24 2.36305 0.00651 0.00000 -0.06771 -0.06769 2.29536 D25 1.11292 0.00141 0.00000 0.00288 0.00287 1.11579 D26 -0.99566 0.00196 0.00000 0.00065 0.00078 -0.99489 D27 -3.09410 0.00090 0.00000 0.00810 0.00831 -3.08580 D28 -1.01312 0.00148 0.00000 -0.00325 -0.00360 -1.01672 D29 -3.12171 0.00203 0.00000 -0.00549 -0.00569 -3.12740 D30 1.06304 0.00097 0.00000 0.00196 0.00184 1.06488 D31 -2.99480 0.00160 0.00000 0.01897 0.01903 -2.97576 D32 1.17980 0.00214 0.00000 0.01674 0.01694 1.19674 D33 -0.91864 0.00108 0.00000 0.02419 0.02447 -0.89417 D34 0.21303 0.00119 0.00000 -0.00203 -0.00202 0.21101 D35 -2.91954 0.00067 0.00000 0.00778 0.00780 -2.91174 D36 -1.59085 -0.00132 0.00000 0.01012 0.01014 -1.58071 D37 1.55977 -0.00183 0.00000 0.01993 0.01996 1.57973 D38 1.93894 0.00456 0.00000 -0.02436 -0.02437 1.91458 D39 -1.19363 0.00405 0.00000 -0.01455 -0.01454 -1.20817 D40 0.05706 -0.00011 0.00000 0.01363 0.01362 0.07068 D41 -3.09383 0.00042 0.00000 0.00354 0.00356 -3.09026 D42 -3.08253 0.00051 0.00000 0.01552 0.01552 -3.06701 D43 0.04977 0.00104 0.00000 0.00543 0.00546 0.05523 Item Value Threshold Converged? Maximum Force 0.033598 0.000450 NO RMS Force 0.005511 0.000300 NO Maximum Displacement 0.123708 0.001800 NO RMS Displacement 0.025339 0.001200 NO Predicted change in Energy= 6.391696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347519 1.536246 -0.158084 2 1 0 0.139519 2.205764 0.680816 3 6 0 -1.672582 0.533096 0.426173 4 1 0 -1.627644 0.355445 1.506801 5 1 0 -1.870118 1.566853 0.117886 6 6 0 -1.669773 -0.532762 -0.445495 7 1 0 -1.859269 -1.566705 -0.133712 8 1 0 -1.609297 -0.361986 -1.526152 9 6 0 0.354449 -1.537589 0.188730 10 1 0 -0.068649 -1.732588 1.178886 11 6 0 1.469580 0.662166 -0.094951 12 1 0 2.450354 1.166901 -0.220027 13 6 0 1.473958 -0.665514 0.089395 14 1 0 2.459266 -1.171965 0.159555 15 1 0 -0.056538 1.780927 -1.145850 16 1 0 0.148729 -2.238975 -0.624247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 C 2.329909 2.479188 0.000000 4 H 2.840317 2.688642 1.096055 0.000000 5 H 2.234952 2.182599 1.096684 1.858867 0.000000 6 C 2.903940 3.470106 1.376904 2.145261 2.183099 7 H 3.807730 4.346278 2.181166 2.537635 3.143661 8 H 3.050249 3.810827 2.148662 3.116704 2.547804 9 C 3.093346 3.781670 2.907399 3.041313 3.819853 10 H 3.556116 3.975176 2.876196 2.626381 3.906063 11 C 1.423735 2.180268 3.187697 3.500355 3.466604 12 H 2.135922 2.688997 4.221123 4.502273 4.352083 13 C 2.485529 3.220984 3.383903 3.559681 4.020836 14 H 3.448880 4.130616 4.477777 4.566277 5.123127 15 H 1.094903 1.885638 2.576808 3.396606 2.220795 16 H 3.809084 4.632384 3.479215 3.798406 4.371594 6 7 8 9 10 6 C 0.000000 7 H 1.096428 0.000000 8 H 1.095738 1.858150 0.000000 9 C 2.347210 2.237267 2.859923 0.000000 10 H 2.577168 2.226377 3.401379 1.094279 0.000000 11 C 3.377317 4.006320 3.546365 2.482521 3.118278 12 H 4.462638 5.104204 4.530366 3.445891 4.087710 13 C 3.191673 3.460105 3.494078 1.422562 2.169165 14 H 4.221804 4.346443 4.477821 2.136536 2.782748 15 H 2.906232 3.934578 2.673531 3.600356 4.212996 16 H 2.500013 2.173621 2.725285 1.093250 1.885463 11 12 13 14 15 11 C 0.000000 12 H 1.110098 0.000000 13 C 1.340423 2.099246 0.000000 14 H 2.099592 2.369485 1.110066 0.000000 15 H 2.164498 2.742021 3.139000 4.093034 0.000000 16 H 3.231319 4.130480 2.177452 2.662975 4.058795 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 0.338131 1.542742 -0.119390 2 1 0 0.126462 2.188925 0.736715 3 6 0 -1.674143 0.510621 0.440925 4 1 0 -1.626625 0.305493 1.516565 5 1 0 -1.879325 1.550562 0.159607 6 6 0 -1.664912 -0.532364 -0.457941 7 1 0 -1.846747 -1.575313 -0.172727 8 1 0 -1.606970 -0.333362 -1.533898 9 6 0 0.367107 -1.538886 0.148033 10 1 0 -0.053388 -1.762330 1.133276 11 6 0 1.466389 0.675272 -0.079996 12 1 0 2.443433 1.189979 -0.193045 13 6 0 1.480332 -0.656654 0.070045 14 1 0 2.469263 -1.157775 0.126087 15 1 0 -0.068853 1.809948 -1.100092 16 1 0 0.165324 -2.220516 -0.682544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5106700 3.1552655 2.0651640 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 120.7934429895 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= 0.699D+00 DiagD=T ESCF= 11.421053 Diff= 0.708D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 6.123919 Diff=-0.530D+01 RMSDP= 0.598D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 5.758501 Diff=-0.365D+00 RMSDP= 0.275D-02. It= 4 PL= 0.164D-02 DiagD=F ESCF= 5.707048 Diff=-0.515D-01 RMSDP= 0.573D-03. It= 5 PL= 0.751D-03 DiagD=F ESCF= 5.719081 Diff= 0.120D-01 RMSDP= 0.399D-03. It= 6 PL= 0.365D-03 DiagD=F ESCF= 5.718349 Diff=-0.732D-03 RMSDP= 0.562D-03. It= 7 PL= 0.183D-03 DiagD=F ESCF= 5.717325 Diff=-0.102D-02 RMSDP= 0.150D-03. It= 8 PL= 0.146D-03 DiagD=F ESCF= 5.717618 Diff= 0.293D-03 RMSDP= 0.115D-03. 3-point extrapolation. It= 9 PL= 0.107D-03 DiagD=F ESCF= 5.717559 Diff=-0.590D-04 RMSDP= 0.318D-03. It= 10 PL= 0.438D-03 DiagD=F ESCF= 5.717536 Diff=-0.225D-04 RMSDP= 0.131D-03. It= 11 PL= 0.119D-03 DiagD=F ESCF= 5.717582 Diff= 0.460D-04 RMSDP= 0.999D-04. It= 12 PL= 0.900D-04 DiagD=F ESCF= 5.717538 Diff=-0.442D-04 RMSDP= 0.305D-03. It= 13 PL= 0.241D-04 DiagD=F ESCF= 5.717300 Diff=-0.238D-03 RMSDP= 0.159D-04. It= 14 PL= 0.172D-04 DiagD=F ESCF= 5.717470 Diff= 0.171D-03 RMSDP= 0.133D-04. 3-point extrapolation. It= 15 PL= 0.146D-04 DiagD=F ESCF= 5.717469 Diff=-0.781D-06 RMSDP= 0.548D-04. It= 16 PL= 0.800D-04 DiagD=F ESCF= 5.717469 Diff=-0.144D-06 RMSDP= 0.142D-04. It= 17 PL= 0.155D-04 DiagD=F ESCF= 5.717470 Diff= 0.325D-06 RMSDP= 0.114D-04. It= 18 PL= 0.126D-04 DiagD=F ESCF= 5.717469 Diff=-0.566D-06 RMSDP= 0.483D-04. It= 19 PL= 0.126D-05 DiagD=F ESCF= 5.717463 Diff=-0.561D-05 RMSDP= 0.924D-06. It= 20 PL= 0.127D-05 DiagD=F ESCF= 5.717468 Diff= 0.458D-05 RMSDP= 0.678D-06. It= 21 PL= 0.718D-06 DiagD=F ESCF= 5.717468 Diff=-0.203D-08 RMSDP= 0.120D-05. It= 22 PL= 0.379D-06 DiagD=F ESCF= 5.717468 Diff=-0.416D-08 RMSDP= 0.147D-06. It= 23 PL= 0.171D-06 DiagD=F ESCF= 5.717468 Diff= 0.212D-08 RMSDP= 0.105D-06. It= 24 PL= 0.136D-06 DiagD=F ESCF= 5.717468 Diff=-0.437D-10 RMSDP= 0.158D-06. It= 25 PL= 0.639D-07 DiagD=F ESCF= 5.717468 Diff=-0.764D-10 RMSDP= 0.347D-07. Energy= 0.210117193792 NIter= 26. Dipole moment= -0.037241 0.010050 -0.002471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030593478 -0.017561276 0.010322651 2 1 0.002755179 0.001863028 -0.000150616 3 6 0.036188194 0.014009839 -0.010815860 4 1 -0.000936532 0.001176603 0.000965216 5 1 -0.011481050 -0.001857593 -0.000585321 6 6 0.036668777 -0.014156971 0.011156111 7 1 -0.011494182 0.001586517 0.000248157 8 1 -0.001124027 -0.000821595 -0.000895585 9 6 -0.030629398 0.017971148 -0.010176977 10 1 0.000743254 -0.002476854 0.000331456 11 6 0.001775188 0.004032623 0.001034745 12 1 -0.000058621 -0.000307123 -0.000870718 13 6 0.001697200 -0.004136588 0.000433272 14 1 0.000000005 0.000017325 -0.001612314 15 1 0.002238162 0.004249518 -0.000513762 16 1 0.004251329 -0.003588600 0.001129544 ------------------------------------------------------------------- Cartesian Forces: Max 0.036668777 RMS 0.011548564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026559647 RMS 0.004442565 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.03479 0.00341 0.00588 0.01301 0.01791 Eigenvalues --- 0.02068 0.02189 0.03645 0.03724 0.04324 Eigenvalues --- 0.05200 0.05286 0.05401 0.06027 0.06513 Eigenvalues --- 0.06641 0.08191 0.08449 0.09165 0.09692 Eigenvalues --- 0.10267 0.10712 0.10903 0.15995 0.16011 Eigenvalues --- 0.19103 0.19244 0.22031 0.32630 0.32651 Eigenvalues --- 0.33605 0.33606 0.33624 0.33626 0.33669 Eigenvalues --- 0.33671 0.33838 0.33840 0.36911 0.37237 Eigenvalues --- 0.38258 0.556831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00963 0.50634 -0.03484 -0.00921 -0.00221 R6 R7 R8 R9 R10 1 -0.00641 -0.09337 -0.00603 -0.00272 0.51457 R11 R12 R13 R14 R15 1 -0.01077 -0.03696 -0.00843 0.00112 0.00835 R16 A1 A2 A3 A4 1 0.00095 -0.10331 0.01425 0.00793 0.01502 A5 A6 A7 A8 A9 1 -0.05408 0.03101 0.00072 -0.09772 -0.02188 A10 A11 A12 A13 A14 1 -0.01670 0.01875 0.01684 0.00486 0.02919 A15 A16 A17 A18 A19 1 -0.03258 -0.01731 -0.10288 0.01170 -0.08147 A20 A21 A22 A23 A24 1 0.01175 -0.07785 0.04578 0.00640 -0.00059 A25 A26 A27 A28 A29 1 -0.00163 0.02327 -0.02164 0.02254 -0.00075 A30 D1 D2 D3 D4 1 -0.02226 0.03896 0.00353 0.02816 0.00929 D5 D6 D7 D8 D9 1 -0.02614 -0.00152 0.02009 -0.01533 0.00929 D10 D11 D12 D13 D14 1 -0.17175 -0.17269 -0.05818 -0.05911 -0.01732 D15 D16 D17 D18 D19 1 -0.01825 -0.21209 -0.07240 -0.06798 -0.20600 D20 D21 D22 D23 D24 1 -0.06631 -0.06189 -0.34337 -0.20368 -0.19926 D25 D26 D27 D28 D29 1 -0.02216 -0.03565 -0.00183 -0.04024 -0.05374 D30 D31 D32 D33 D34 1 -0.01991 -0.00028 -0.01378 0.02005 -0.01298 D35 D36 D37 D38 D39 1 0.01792 0.05694 0.08784 -0.10372 -0.07282 D40 D41 D42 D43 1 0.01980 -0.01172 0.01880 -0.01272 RFO step: Lambda0=2.370008302D-02 Lambda=-1.05756526D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.02864957 RMS(Int)= 0.00050589 Iteration 2 RMS(Cart)= 0.00053175 RMS(Int)= 0.00009568 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00050 0.00000 -0.00056 -0.00056 2.06545 R2 4.40289 -0.02651 0.00000 0.05053 0.05050 4.45339 R3 2.69047 0.00012 0.00000 -0.00644 -0.00650 2.68397 R4 2.06907 0.00059 0.00000 -0.00039 -0.00039 2.06867 R5 2.07124 0.00072 0.00000 0.00154 0.00154 2.07278 R6 2.07243 0.00048 0.00000 -0.00001 -0.00001 2.07242 R7 2.60197 0.00025 0.00000 -0.01754 -0.01754 2.58443 R8 2.07195 0.00056 0.00000 0.00013 0.00013 2.07208 R9 2.07064 0.00069 0.00000 0.00130 0.00130 2.07194 R10 4.43558 -0.02656 0.00000 0.05799 0.05807 4.49365 R11 2.06789 0.00045 0.00000 -0.00110 -0.00110 2.06679 R12 2.68825 -0.00012 0.00000 -0.00843 -0.00841 2.67984 R13 2.06594 0.00066 0.00000 -0.00003 -0.00003 2.06591 R14 2.09778 -0.00009 0.00000 -0.00001 -0.00001 2.09778 R15 2.53303 0.00149 0.00000 0.00318 0.00314 2.53618 R16 2.09772 -0.00011 0.00000 -0.00009 -0.00009 2.09763 A1 1.47696 0.00157 0.00000 -0.02824 -0.02810 1.44886 A2 2.08505 0.00028 0.00000 0.00391 0.00393 2.08897 A3 2.07736 -0.00019 0.00000 0.00218 0.00195 2.07931 A4 1.99091 0.00031 0.00000 0.00975 0.00945 2.00036 A5 1.57328 0.00265 0.00000 -0.00368 -0.00357 1.56970 A6 2.05787 -0.00176 0.00000 0.00226 0.00222 2.06009 A7 1.85612 0.00112 0.00000 0.00855 0.00860 1.86472 A8 1.24489 0.00177 0.00000 -0.02655 -0.02641 1.21847 A9 1.74444 0.00209 0.00000 0.00807 0.00783 1.75227 A10 2.02341 0.00009 0.00000 -0.00708 -0.00700 2.01641 A11 2.09278 -0.00123 0.00000 0.00227 0.00221 2.09499 A12 2.15566 0.00035 0.00000 0.00615 0.00610 2.16176 A13 2.15269 0.00025 0.00000 0.00078 0.00066 2.15336 A14 2.09881 -0.00108 0.00000 0.00841 0.00827 2.10708 A15 1.73360 0.00173 0.00000 0.00084 0.00076 1.73437 A16 2.02301 0.00013 0.00000 -0.00779 -0.00760 2.01541 A17 1.23292 0.00185 0.00000 -0.02923 -0.02920 1.20372 A18 1.86044 0.00147 0.00000 0.01517 0.01509 1.87553 A19 1.55813 0.00171 0.00000 -0.01852 -0.01843 1.53971 A20 1.97945 0.00040 0.00000 0.00220 0.00218 1.98163 A21 1.48212 0.00250 0.00000 -0.01287 -0.01287 1.46925 A22 2.06770 -0.00117 0.00000 0.00985 0.00971 2.07741 A23 2.07807 -0.00017 0.00000 0.00220 0.00190 2.07997 A24 2.08226 -0.00027 0.00000 -0.00177 -0.00181 2.08045 A25 1.99562 0.00116 0.00000 0.00191 0.00203 1.99765 A26 2.23543 -0.00200 0.00000 0.00280 0.00251 2.23794 A27 2.05213 0.00083 0.00000 -0.00474 -0.00462 2.04751 A28 2.23221 -0.00197 0.00000 0.00030 0.00008 2.23230 A29 1.99810 0.00118 0.00000 0.00342 0.00347 2.00157 A30 2.05273 0.00080 0.00000 -0.00399 -0.00395 2.04878 D1 -0.86030 0.00102 0.00000 0.05727 0.05738 -0.80292 D2 1.10239 0.00115 0.00000 0.04288 0.04289 1.14528 D3 -3.04859 0.00091 0.00000 0.04719 0.04726 -3.00134 D4 1.23302 0.00209 0.00000 0.05002 0.05008 1.28310 D5 -3.08748 0.00223 0.00000 0.03563 0.03560 -3.05188 D6 -0.95528 0.00198 0.00000 0.03994 0.03996 -0.91531 D7 -2.93985 0.00157 0.00000 0.05329 0.05328 -2.88656 D8 -0.97716 0.00171 0.00000 0.03890 0.03880 -0.93836 D9 1.15504 0.00146 0.00000 0.04320 0.04316 1.19821 D10 -1.28107 0.00223 0.00000 -0.08235 -0.08241 -1.36348 D11 1.86432 0.00289 0.00000 -0.07148 -0.07153 1.79278 D12 -2.98677 -0.00009 0.00000 -0.05487 -0.05488 -3.04165 D13 0.15862 0.00056 0.00000 -0.04400 -0.04401 0.11461 D14 1.48360 -0.00263 0.00000 -0.05791 -0.05787 1.42573 D15 -1.65420 -0.00198 0.00000 -0.04704 -0.04699 -1.70119 D16 2.27416 0.00566 0.00000 -0.05671 -0.05669 2.21748 D17 -1.01444 -0.00023 0.00000 -0.04559 -0.04555 -1.05999 D18 1.00182 0.00235 0.00000 -0.02221 -0.02217 0.97965 D19 0.25825 0.00334 0.00000 -0.07424 -0.07422 0.18403 D20 -3.03036 -0.00256 0.00000 -0.06311 -0.06309 -3.09344 D21 -1.01410 0.00003 0.00000 -0.03974 -0.03970 -1.05380 D22 -2.71547 0.00912 0.00000 -0.08343 -0.08348 -2.79895 D23 0.27911 0.00323 0.00000 -0.07231 -0.07234 0.20676 D24 2.29536 0.00581 0.00000 -0.04894 -0.04896 2.24641 D25 1.11579 0.00112 0.00000 -0.00814 -0.00811 1.10768 D26 -0.99489 0.00148 0.00000 -0.01047 -0.01036 -1.00525 D27 -3.08580 0.00060 0.00000 -0.00308 -0.00294 -3.08873 D28 -1.01672 0.00145 0.00000 -0.00949 -0.00966 -1.02638 D29 -3.12740 0.00180 0.00000 -0.01183 -0.01190 -3.13930 D30 1.06488 0.00093 0.00000 -0.00443 -0.00448 1.06040 D31 -2.97576 0.00136 0.00000 0.00801 0.00804 -2.96772 D32 1.19674 0.00171 0.00000 0.00567 0.00579 1.20253 D33 -0.89417 0.00084 0.00000 0.01306 0.01322 -0.88095 D34 0.21101 0.00121 0.00000 0.01744 0.01746 0.22847 D35 -2.91174 0.00084 0.00000 0.03516 0.03518 -2.87656 D36 -1.58071 -0.00055 0.00000 0.03395 0.03401 -1.54670 D37 1.57973 -0.00092 0.00000 0.05167 0.05172 1.63145 D38 1.91458 0.00446 0.00000 0.00175 0.00176 1.91633 D39 -1.20817 0.00409 0.00000 0.01947 0.01947 -1.18870 D40 0.07068 -0.00026 0.00000 0.01059 0.01057 0.08125 D41 -3.09026 0.00012 0.00000 -0.00754 -0.00749 -3.09775 D42 -3.06701 0.00042 0.00000 0.02175 0.02170 -3.04531 D43 0.05523 0.00080 0.00000 0.00362 0.00365 0.05887 Item Value Threshold Converged? Maximum Force 0.026560 0.000450 NO RMS Force 0.004443 0.000300 NO Maximum Displacement 0.116174 0.001800 NO RMS Displacement 0.028616 0.001200 NO Predicted change in Energy= 3.861740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363212 1.538594 -0.139993 2 1 0 0.135759 2.164655 0.726572 3 6 0 -1.695791 0.531884 0.408427 4 1 0 -1.689121 0.364905 1.492492 5 1 0 -1.854542 1.569535 0.090969 6 6 0 -1.685385 -0.533996 -0.448416 7 1 0 -1.838050 -1.570242 -0.124079 8 1 0 -1.646516 -0.380283 -1.533316 9 6 0 0.370185 -1.535540 0.204370 10 1 0 -0.066943 -1.708323 1.191912 11 6 0 1.479596 0.661455 -0.100548 12 1 0 2.459684 1.157477 -0.260867 13 6 0 1.485387 -0.667329 0.087855 14 1 0 2.472702 -1.173025 0.128119 15 1 0 -0.036308 1.819157 -1.119803 16 1 0 0.155634 -2.239608 -0.603971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092988 0.000000 3 C 2.356634 2.474214 0.000000 4 H 2.873086 2.675056 1.096870 0.000000 5 H 2.229962 2.172432 1.096678 1.855469 0.000000 6 C 2.930444 3.461196 1.367621 2.138962 2.178163 7 H 3.809288 4.309175 2.173185 2.525921 3.147177 8 H 3.108447 3.841915 2.145889 3.116510 2.546246 9 C 3.093370 3.744209 2.929870 3.084102 3.821487 10 H 3.535743 3.906097 2.878458 2.649544 3.892549 11 C 1.420296 2.179366 3.218529 3.559000 3.460890 12 H 2.134258 2.718468 4.255267 4.573294 4.348117 13 C 2.485415 3.201498 3.414787 3.621603 4.019788 14 H 3.445970 4.118198 4.512385 4.641929 5.123285 15 H 1.094695 1.886286 2.597392 3.416244 2.198694 16 H 3.812240 4.600899 3.483373 3.818607 4.362719 6 7 8 9 10 6 C 0.000000 7 H 1.096498 0.000000 8 H 1.096425 1.854356 0.000000 9 C 2.377937 2.232797 2.901939 0.000000 10 H 2.586324 2.210818 3.418421 1.093697 0.000000 11 C 3.401061 3.998475 3.593135 2.480032 3.110962 12 H 4.480831 5.092119 4.565601 3.440173 4.087447 13 C 3.218564 3.450421 3.538277 1.418112 2.170793 14 H 4.246226 4.336354 4.511847 2.134902 2.804995 15 H 2.950854 3.965573 2.757046 3.629416 4.217591 16 H 2.514490 2.157109 2.751093 1.093233 1.886000 11 12 13 14 15 11 C 0.000000 12 H 1.110096 0.000000 13 C 1.342087 2.097803 0.000000 14 H 2.098539 2.362778 1.110018 0.000000 15 H 2.162664 2.721317 3.155408 4.099462 0.000000 16 H 3.228386 4.119047 2.172309 2.653744 4.095912 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 0.349906 1.545397 -0.101139 2 1 0 0.118634 2.146406 0.781994 3 6 0 -1.699463 0.506936 0.423659 4 1 0 -1.689468 0.311481 1.502928 5 1 0 -1.867624 1.551201 0.133942 6 6 0 -1.681456 -0.535840 -0.461032 7 1 0 -1.824699 -1.581554 -0.163927 8 1 0 -1.645801 -0.353234 -1.541556 9 6 0 0.383731 -1.536579 0.161955 10 1 0 -0.050176 -1.739098 1.145258 11 6 0 1.473806 0.677136 -0.086562 12 1 0 2.449341 1.185607 -0.235228 13 6 0 1.491273 -0.656057 0.066694 14 1 0 2.482939 -1.154148 0.092092 15 1 0 -0.053711 1.848270 -1.072592 16 1 0 0.173784 -2.220893 -0.664359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5191814 3.1019136 2.0415999 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 120.5510546890 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= 0.698D+00 DiagD=T ESCF= 11.524610 Diff= 0.719D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 6.227420 Diff=-0.530D+01 RMSDP= 0.601D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 5.860347 Diff=-0.367D+00 RMSDP= 0.286D-02. It= 4 PL= 0.175D-02 DiagD=F ESCF= 5.806507 Diff=-0.538D-01 RMSDP= 0.756D-03. It= 5 PL= 0.880D-03 DiagD=F ESCF= 5.817881 Diff= 0.114D-01 RMSDP= 0.588D-03. 3-point extrapolation. It= 6 PL= 0.476D-03 DiagD=F ESCF= 5.816327 Diff=-0.155D-02 RMSDP= 0.930D-03. It= 7 PL= 0.144D-02 DiagD=F ESCF= 5.813236 Diff=-0.309D-02 RMSDP= 0.776D-03. It= 8 PL= 0.621D-03 DiagD=F ESCF= 5.818468 Diff= 0.523D-02 RMSDP= 0.620D-03. It= 9 PL= 0.374D-03 DiagD=F ESCF= 5.816761 Diff=-0.171D-02 RMSDP= 0.120D-02. It= 10 PL= 0.312D-03 DiagD=F ESCF= 5.812461 Diff=-0.430D-02 RMSDP= 0.289D-03. It= 11 PL= 0.233D-03 DiagD=F ESCF= 5.814098 Diff= 0.164D-02 RMSDP= 0.242D-03. 3-point extrapolation. It= 12 PL= 0.208D-03 DiagD=F ESCF= 5.813840 Diff=-0.258D-03 RMSDP= 0.105D-02. It= 13 PL= 0.115D-02 DiagD=F ESCF= 5.813796 Diff=-0.445D-04 RMSDP= 0.256D-03. It= 14 PL= 0.216D-03 DiagD=F ESCF= 5.813899 Diff= 0.103D-03 RMSDP= 0.211D-03. It= 15 PL= 0.188D-03 DiagD=F ESCF= 5.813703 Diff=-0.196D-03 RMSDP= 0.108D-02. It= 16 PL= 0.577D-04 DiagD=F ESCF= 5.810923 Diff=-0.278D-02 RMSDP= 0.195D-04. It= 17 PL= 0.205D-04 DiagD=F ESCF= 5.813261 Diff= 0.234D-02 RMSDP= 0.820D-05. It= 18 PL= 0.144D-04 DiagD=F ESCF= 5.813261 Diff=-0.312D-06 RMSDP= 0.165D-04. It= 19 PL= 0.328D-05 DiagD=F ESCF= 5.813260 Diff=-0.763D-06 RMSDP= 0.169D-05. It= 20 PL= 0.249D-05 DiagD=F ESCF= 5.813261 Diff= 0.454D-06 RMSDP= 0.128D-05. It= 21 PL= 0.201D-05 DiagD=F ESCF= 5.813261 Diff=-0.738D-08 RMSDP= 0.316D-05. It= 22 PL= 0.587D-06 DiagD=F ESCF= 5.813261 Diff=-0.275D-07 RMSDP= 0.436D-06. It= 23 PL= 0.508D-06 DiagD=F ESCF= 5.813261 Diff= 0.158D-07 RMSDP= 0.366D-06. 3-point extrapolation. It= 24 PL= 0.354D-06 DiagD=F ESCF= 5.813261 Diff=-0.587D-09 RMSDP= 0.938D-06. It= 25 PL= 0.127D-05 DiagD=F ESCF= 5.813261 Diff=-0.277D-09 RMSDP= 0.408D-06. It= 26 PL= 0.404D-06 DiagD=F ESCF= 5.813261 Diff= 0.561D-09 RMSDP= 0.336D-06. It= 27 PL= 0.295D-06 DiagD=F ESCF= 5.813261 Diff=-0.490D-09 RMSDP= 0.940D-06. It= 28 PL= 0.105D-06 DiagD=F ESCF= 5.813261 Diff=-0.240D-08 RMSDP= 0.122D-06. 4-point extrapolation. It= 29 PL= 0.105D-06 DiagD=F ESCF= 5.813261 Diff= 0.142D-08 RMSDP= 0.103D-06. It= 30 PL= 0.110D-06 DiagD=F ESCF= 5.813261 Diff= 0.103D-09 RMSDP= 0.331D-06. It= 31 PL= 0.277D-07 DiagD=F ESCF= 5.813261 Diff=-0.466D-09 RMSDP= 0.279D-07. Energy= 0.213637583659 NIter= 32. Dipole moment= -0.039879 0.017744 -0.003351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022828542 -0.013950504 0.008502304 2 1 0.000552305 -0.000158063 0.000748549 3 6 0.028645192 0.010093560 -0.007900489 4 1 0.000257167 0.001313387 0.000822269 5 1 -0.010709009 -0.001608870 -0.001278104 6 6 0.029058060 -0.010361089 0.008288979 7 1 -0.010620421 0.001088413 0.000409821 8 1 0.000040890 -0.000635646 -0.000554830 9 6 -0.022628942 0.014784001 -0.007238875 10 1 -0.001230172 -0.000410194 -0.000258222 11 6 0.000715587 0.006334519 0.002292756 12 1 -0.000128331 -0.000587272 -0.003255227 13 6 0.000567204 -0.006316401 0.002248836 14 1 0.000093399 -0.000297994 -0.004011852 15 1 0.003306517 0.005442637 -0.000570527 16 1 0.004909097 -0.004730483 0.001754611 ------------------------------------------------------------------- Cartesian Forces: Max 0.029058060 RMS 0.009156040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020263997 RMS 0.003599193 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.03911 -0.00219 0.00331 0.01267 0.01733 Eigenvalues --- 0.02125 0.02187 0.03574 0.03870 0.04265 Eigenvalues --- 0.05141 0.05239 0.05436 0.05985 0.06365 Eigenvalues --- 0.06755 0.08207 0.08468 0.09180 0.09724 Eigenvalues --- 0.10348 0.10728 0.10948 0.15991 0.16007 Eigenvalues --- 0.19156 0.19367 0.22024 0.32629 0.32651 Eigenvalues --- 0.33604 0.33606 0.33624 0.33626 0.33669 Eigenvalues --- 0.33670 0.33838 0.33840 0.36926 0.37238 Eigenvalues --- 0.38260 0.556141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00907 0.47524 -0.03845 -0.00682 -0.00134 R6 R7 R8 R9 R10 1 -0.00574 -0.09123 -0.00468 -0.00293 0.49399 R11 R12 R13 R14 R15 1 -0.01059 -0.04240 -0.00592 0.00233 0.02001 R16 A1 A2 A3 A4 1 0.00208 -0.12395 0.02721 0.00380 0.01347 A5 A6 A7 A8 A9 1 -0.02709 0.01706 -0.01113 -0.08506 -0.00932 A10 A11 A12 A13 A14 1 -0.01493 0.00870 0.02237 -0.00745 0.03692 A15 A16 A17 A18 A19 1 -0.03483 -0.01567 -0.09050 0.00995 -0.10059 A20 A21 A22 A23 A24 1 0.00586 -0.05082 0.05499 0.00117 -0.01008 A25 A26 A27 A28 A29 1 -0.00090 0.02255 -0.02194 0.02151 0.00050 A30 D1 D2 D3 D4 1 -0.02353 0.05399 0.02563 0.05381 0.02905 D5 D6 D7 D8 D9 1 0.00068 0.02886 0.03762 0.00926 0.03743 D10 D11 D12 D13 D14 1 -0.24760 -0.22175 -0.11353 -0.08768 -0.09800 D15 D16 D17 D18 D19 1 -0.07215 -0.19609 -0.07009 -0.06572 -0.17953 D20 D21 D22 D23 D24 1 -0.05353 -0.04916 -0.30496 -0.17895 -0.17458 D25 D26 D27 D28 D29 1 -0.03960 -0.05292 -0.02011 -0.04813 -0.06145 D30 D31 D32 D33 D34 1 -0.02864 -0.01118 -0.02450 0.00831 0.02275 D35 D36 D37 D38 D39 1 0.07445 0.11619 0.16790 -0.04234 0.00936 D40 D41 D42 D43 1 0.01463 -0.03781 0.04095 -0.01149 RFO step: Lambda0=1.209024264D-02 Lambda=-2.10699554D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.03197999 RMS(Int)= 0.00063555 Iteration 2 RMS(Cart)= 0.00070524 RMS(Int)= 0.00010270 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 0.00039 0.00000 0.00056 0.00056 2.06601 R2 4.45339 -0.02026 0.00000 -0.01602 -0.01608 4.43732 R3 2.68397 -0.00061 0.00000 -0.00299 -0.00301 2.68096 R4 2.06867 0.00070 0.00000 0.00139 0.00139 2.07007 R5 2.07278 0.00061 0.00000 0.00153 0.00153 2.07432 R6 2.07242 0.00040 0.00000 0.00074 0.00074 2.07316 R7 2.58443 0.00004 0.00000 -0.00393 -0.00390 2.58053 R8 2.07208 0.00057 0.00000 0.00099 0.00099 2.07308 R9 2.07194 0.00046 0.00000 0.00089 0.00089 2.07283 R10 4.49365 -0.02017 0.00000 -0.00261 -0.00261 4.49104 R11 2.06679 0.00032 0.00000 0.00003 0.00003 2.06682 R12 2.67984 -0.00105 0.00000 -0.00552 -0.00547 2.67437 R13 2.06591 0.00079 0.00000 0.00157 0.00157 2.06748 R14 2.09778 0.00009 0.00000 0.00045 0.00045 2.09822 R15 2.53618 0.00376 0.00000 0.00625 0.00629 2.54246 R16 2.09763 0.00007 0.00000 0.00036 0.00036 2.09799 A1 1.44886 0.00033 0.00000 -0.02197 -0.02176 1.42710 A2 2.08897 0.00096 0.00000 0.00757 0.00756 2.09654 A3 2.07931 -0.00018 0.00000 -0.00038 -0.00030 2.07901 A4 2.00036 0.00004 0.00000 0.00593 0.00552 2.00588 A5 1.56970 0.00316 0.00000 0.01403 0.01415 1.58385 A6 2.06009 -0.00200 0.00000 -0.00647 -0.00649 2.05360 A7 1.86472 0.00032 0.00000 -0.00137 -0.00134 1.86338 A8 1.21847 0.00167 0.00000 -0.00360 -0.00345 1.21502 A9 1.75227 0.00215 0.00000 0.01337 0.01314 1.76541 A10 2.01641 0.00011 0.00000 -0.00244 -0.00245 2.01396 A11 2.09499 -0.00114 0.00000 -0.00480 -0.00476 2.09023 A12 2.16176 0.00042 0.00000 0.00600 0.00595 2.16771 A13 2.15336 -0.00004 0.00000 -0.00589 -0.00593 2.14743 A14 2.10708 -0.00064 0.00000 0.00834 0.00834 2.11542 A15 1.73437 0.00121 0.00000 0.00110 0.00091 1.73527 A16 2.01541 0.00014 0.00000 -0.00337 -0.00336 2.01205 A17 1.20372 0.00189 0.00000 -0.00565 -0.00549 1.19823 A18 1.87553 0.00101 0.00000 0.00761 0.00753 1.88306 A19 1.53971 0.00037 0.00000 -0.01667 -0.01659 1.52312 A20 1.98163 0.00017 0.00000 -0.00452 -0.00475 1.97688 A21 1.46925 0.00303 0.00000 0.01019 0.01032 1.47957 A22 2.07741 -0.00032 0.00000 0.00879 0.00873 2.08613 A23 2.07997 -0.00023 0.00000 -0.00051 -0.00048 2.07949 A24 2.08045 -0.00060 0.00000 -0.00484 -0.00484 2.07560 A25 1.99765 0.00094 0.00000 0.00096 0.00102 1.99867 A26 2.23794 -0.00157 0.00000 0.00113 0.00074 2.23868 A27 2.04751 0.00062 0.00000 -0.00239 -0.00232 2.04519 A28 2.23230 -0.00144 0.00000 -0.00189 -0.00221 2.23009 A29 2.00157 0.00094 0.00000 0.00286 0.00290 2.00447 A30 2.04878 0.00051 0.00000 -0.00170 -0.00167 2.04711 D1 -0.80292 0.00087 0.00000 0.05212 0.05205 -0.75087 D2 1.14528 0.00120 0.00000 0.04921 0.04915 1.19443 D3 -3.00134 0.00094 0.00000 0.05141 0.05136 -2.94997 D4 1.28310 0.00209 0.00000 0.05115 0.05112 1.33422 D5 -3.05188 0.00242 0.00000 0.04825 0.04822 -3.00366 D6 -0.91531 0.00216 0.00000 0.05044 0.05043 -0.86488 D7 -2.88656 0.00152 0.00000 0.05294 0.05299 -2.83357 D8 -0.93836 0.00185 0.00000 0.05004 0.05009 -0.88827 D9 1.19821 0.00159 0.00000 0.05223 0.05230 1.25051 D10 -1.36348 -0.00014 0.00000 -0.09486 -0.09498 -1.45846 D11 1.79278 0.00078 0.00000 -0.06935 -0.06944 1.72335 D12 -3.04165 -0.00109 0.00000 -0.07474 -0.07482 -3.11647 D13 0.11461 -0.00016 0.00000 -0.04922 -0.04927 0.06534 D14 1.42573 -0.00396 0.00000 -0.09277 -0.09271 1.33301 D15 -1.70119 -0.00303 0.00000 -0.06726 -0.06717 -1.76837 D16 2.21748 0.00485 0.00000 -0.01671 -0.01683 2.20064 D17 -1.05999 -0.00006 0.00000 -0.02542 -0.02553 -1.08552 D18 0.97965 0.00181 0.00000 -0.01095 -0.01115 0.96850 D19 0.18403 0.00342 0.00000 -0.02249 -0.02247 0.16156 D20 -3.09344 -0.00148 0.00000 -0.03120 -0.03116 -3.12460 D21 -1.05380 0.00038 0.00000 -0.01673 -0.01678 -1.07059 D22 -2.79895 0.00823 0.00000 -0.01253 -0.01255 -2.81150 D23 0.20676 0.00333 0.00000 -0.02124 -0.02124 0.18552 D24 2.24641 0.00519 0.00000 -0.00677 -0.00687 2.23954 D25 1.10768 0.00071 0.00000 -0.01988 -0.01982 1.08786 D26 -1.00525 0.00085 0.00000 -0.02048 -0.02050 -1.02575 D27 -3.08873 0.00015 0.00000 -0.01910 -0.01912 -3.10785 D28 -1.02638 0.00127 0.00000 -0.01344 -0.01339 -1.03977 D29 -3.13930 0.00141 0.00000 -0.01405 -0.01408 3.12980 D30 1.06040 0.00071 0.00000 -0.01266 -0.01270 1.04770 D31 -2.96772 0.00105 0.00000 -0.00651 -0.00647 -2.97419 D32 1.20253 0.00119 0.00000 -0.00711 -0.00715 1.19538 D33 -0.88095 0.00049 0.00000 -0.00573 -0.00577 -0.88672 D34 0.22847 0.00162 0.00000 0.03861 0.03852 0.26699 D35 -2.87656 0.00157 0.00000 0.06351 0.06343 -2.81313 D36 -1.54670 0.00122 0.00000 0.05789 0.05793 -1.48877 D37 1.63145 0.00117 0.00000 0.08278 0.08284 1.71429 D38 1.91633 0.00521 0.00000 0.04615 0.04607 1.96240 D39 -1.18870 0.00516 0.00000 0.07104 0.07098 -1.11772 D40 0.08125 -0.00043 0.00000 0.00298 0.00291 0.08417 D41 -3.09775 -0.00037 0.00000 -0.02241 -0.02244 -3.12019 D42 -3.04531 0.00052 0.00000 0.02910 0.02901 -3.01630 D43 0.05887 0.00058 0.00000 0.00370 0.00366 0.06253 Item Value Threshold Converged? Maximum Force 0.020264 0.000450 NO RMS Force 0.003599 0.000300 NO Maximum Displacement 0.106274 0.001800 NO RMS Displacement 0.031966 0.001200 NO Predicted change in Energy=-2.746694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365294 1.541937 -0.110446 2 1 0 0.118970 2.122183 0.782810 3 6 0 -1.696346 0.534141 0.387239 4 1 0 -1.716046 0.372873 1.472829 5 1 0 -1.846438 1.571380 0.062941 6 6 0 -1.676470 -0.538841 -0.457190 7 1 0 -1.826882 -1.570782 -0.116696 8 1 0 -1.640672 -0.405093 -1.545313 9 6 0 0.372169 -1.532294 0.224093 10 1 0 -0.082109 -1.668516 1.209632 11 6 0 1.478164 0.662053 -0.103416 12 1 0 2.452770 1.150193 -0.314841 13 6 0 1.485712 -0.670433 0.082486 14 1 0 2.471895 -1.180236 0.072331 15 1 0 -0.015054 1.873113 -1.082881 16 1 0 0.164547 -2.262363 -0.563856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093283 0.000000 3 C 2.348127 2.444121 0.000000 4 H 2.864515 2.627450 1.097680 0.000000 5 H 2.218713 2.164353 1.097069 1.855048 0.000000 6 C 2.935757 3.441258 1.365557 2.134892 2.180013 7 H 3.807190 4.270064 2.168338 2.513299 3.147353 8 H 3.142239 3.860521 2.149422 3.117707 2.556416 9 C 3.092388 3.705601 2.928399 3.090250 3.818504 10 H 3.499970 3.819949 2.851980 2.627983 3.863248 11 C 1.418705 2.182839 3.214750 3.573675 3.450728 12 H 2.133729 2.756126 4.252952 4.602068 4.336278 13 C 2.487397 3.187028 3.416045 3.643186 4.016134 14 H 3.446941 4.116675 4.518018 4.681068 5.120496 15 H 1.095432 1.887009 2.604005 3.416979 2.181265 16 H 3.836480 4.586920 3.491122 3.824812 4.374302 6 7 8 9 10 6 C 0.000000 7 H 1.097024 0.000000 8 H 1.096897 1.853228 0.000000 9 C 2.376555 2.225633 2.907388 0.000000 10 H 2.568355 2.193840 3.408091 1.093715 0.000000 11 C 3.393968 3.988617 3.597917 2.479042 3.096789 12 H 4.463600 5.075273 4.548543 3.437309 4.085922 13 C 3.210601 3.438544 3.534744 1.415216 2.173635 14 H 4.230923 4.320619 4.486739 2.134439 2.838100 15 H 2.994882 4.009570 2.836670 3.668095 4.219390 16 H 2.524133 2.155000 2.769752 1.094061 1.886466 11 12 13 14 15 11 C 0.000000 12 H 1.110333 0.000000 13 C 1.345413 2.099465 0.000000 14 H 2.100576 2.362450 1.110207 0.000000 15 H 2.157711 2.683776 3.174903 4.103946 0.000000 16 H 3.238797 4.116250 2.167366 2.626707 4.171787 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 0.347040 1.548492 -0.076593 2 1 0 0.096468 2.104405 0.830844 3 6 0 -1.702316 0.506494 0.400983 4 1 0 -1.717739 0.319023 1.482426 5 1 0 -1.864473 1.549505 0.101996 6 6 0 -1.672686 -0.545639 -0.469008 7 1 0 -1.811035 -1.587039 -0.153085 8 1 0 -1.640873 -0.385440 -1.553676 9 6 0 0.388248 -1.532620 0.184010 10 1 0 -0.062230 -1.697420 1.166926 11 6 0 1.469462 0.680952 -0.092981 12 1 0 2.438189 1.184685 -0.294626 13 6 0 1.491986 -0.655448 0.060853 14 1 0 2.483649 -1.154012 0.036431 15 1 0 -0.039153 1.898710 -1.040011 16 1 0 0.186783 -2.245809 -0.620814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5167293 3.1110347 2.0433996 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 120.6033689004 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= 0.698D+00 DiagD=T ESCF= 11.452852 Diff= 0.712D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 6.146268 Diff=-0.531D+01 RMSDP= 0.603D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 5.777221 Diff=-0.369D+00 RMSDP= 0.294D-02. It= 4 PL= 0.185D-02 DiagD=F ESCF= 5.721539 Diff=-0.557D-01 RMSDP= 0.867D-03. It= 5 PL= 0.101D-02 DiagD=F ESCF= 5.732495 Diff= 0.110D-01 RMSDP= 0.700D-03. 3-point extrapolation. It= 6 PL= 0.594D-03 DiagD=F ESCF= 5.730302 Diff=-0.219D-02 RMSDP= 0.122D-02. It= 7 PL= 0.201D-02 DiagD=F ESCF= 5.727213 Diff=-0.309D-02 RMSDP= 0.853D-03. It= 8 PL= 0.726D-03 DiagD=F ESCF= 5.732735 Diff= 0.552D-02 RMSDP= 0.709D-03. It= 9 PL= 0.608D-03 DiagD=F ESCF= 5.730508 Diff=-0.223D-02 RMSDP= 0.165D-02. It= 10 PL= 0.544D-03 DiagD=F ESCF= 5.722715 Diff=-0.779D-02 RMSDP= 0.323D-03. 4-point extrapolation. It= 11 PL= 0.375D-03 DiagD=F ESCF= 5.726452 Diff= 0.374D-02 RMSDP= 0.269D-03. It= 12 PL= 0.395D-03 DiagD=F ESCF= 5.726804 Diff= 0.353D-03 RMSDP= 0.217D-03. It= 13 PL= 0.263D-03 DiagD=F ESCF= 5.725866 Diff=-0.939D-03 RMSDP= 0.182D-03. It= 14 PL= 0.222D-03 DiagD=F ESCF= 5.725719 Diff=-0.146D-03 RMSDP= 0.153D-03. 3-point extrapolation. It= 15 PL= 0.189D-03 DiagD=F ESCF= 5.725616 Diff=-0.103D-03 RMSDP= 0.841D-03. It= 16 PL= 0.129D-02 DiagD=F ESCF= 5.725603 Diff=-0.127D-04 RMSDP= 0.158D-03. It= 17 PL= 0.198D-03 DiagD=F ESCF= 5.725634 Diff= 0.304D-04 RMSDP= 0.133D-03. It= 18 PL= 0.168D-03 DiagD=F ESCF= 5.725556 Diff=-0.779D-04 RMSDP= 0.702D-03. It= 19 PL= 0.232D-04 DiagD=F ESCF= 5.724377 Diff=-0.118D-02 RMSDP= 0.470D-05. It= 20 PL= 0.133D-04 DiagD=F ESCF= 5.725370 Diff= 0.993D-03 RMSDP= 0.342D-05. It= 21 PL= 0.627D-05 DiagD=F ESCF= 5.725369 Diff=-0.540D-07 RMSDP= 0.369D-05. It= 22 PL= 0.287D-05 DiagD=F ESCF= 5.725369 Diff=-0.425D-07 RMSDP= 0.761D-06. It= 23 PL= 0.147D-05 DiagD=F ESCF= 5.725369 Diff= 0.149D-07 RMSDP= 0.515D-06. It= 24 PL= 0.105D-05 DiagD=F ESCF= 5.725369 Diff=-0.115D-08 RMSDP= 0.871D-06. It= 25 PL= 0.399D-06 DiagD=F ESCF= 5.725369 Diff=-0.222D-08 RMSDP= 0.152D-06. It= 26 PL= 0.261D-06 DiagD=F ESCF= 5.725369 Diff= 0.104D-08 RMSDP= 0.114D-06. It= 27 PL= 0.115D-06 DiagD=F ESCF= 5.725369 Diff=-0.778D-10 RMSDP= 0.163D-06. It= 28 PL= 0.132D-06 DiagD=F ESCF= 5.725369 Diff=-0.888D-10 RMSDP= 0.629D-07. Energy= 0.210407573177 NIter= 29. Dipole moment= -0.062490 0.025694 -0.006504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016167304 -0.013447411 0.008138943 2 1 -0.001257555 -0.002433155 0.001297545 3 6 0.024232429 0.007085685 -0.007528385 4 1 0.000876376 0.001633566 0.000651712 5 1 -0.010609724 -0.002009285 -0.001836392 6 6 0.024514523 -0.007812782 0.007877845 7 1 -0.010166550 0.000965014 -0.000022567 8 1 0.000696283 -0.000264526 0.000002392 9 6 -0.015926241 0.014745612 -0.005757668 10 1 -0.003135597 0.001782500 -0.001124098 11 6 -0.001508013 0.010223445 0.003847864 12 1 -0.000879591 -0.001236950 -0.006200980 13 6 -0.001567941 -0.010036145 0.004604335 14 1 -0.000450258 -0.000377036 -0.006961140 15 1 0.005044159 0.007542026 -0.000249354 16 1 0.006305003 -0.006360560 0.003259949 ------------------------------------------------------------------- Cartesian Forces: Max 0.024514523 RMS 0.008154430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016314191 RMS 0.003413665 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.04585 -0.00927 0.00329 0.01258 0.01733 Eigenvalues --- 0.02142 0.02188 0.03546 0.03914 0.04258 Eigenvalues --- 0.05120 0.05205 0.05484 0.05967 0.06362 Eigenvalues --- 0.06886 0.08160 0.08495 0.09153 0.09733 Eigenvalues --- 0.10348 0.10716 0.11029 0.15980 0.15996 Eigenvalues --- 0.19140 0.19466 0.22022 0.32628 0.32651 Eigenvalues --- 0.33603 0.33606 0.33624 0.33626 0.33669 Eigenvalues --- 0.33670 0.33838 0.33840 0.36898 0.37229 Eigenvalues --- 0.38121 0.555401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00999 0.43654 -0.05429 -0.00479 -0.00176 R6 R7 R8 R9 R10 1 -0.00671 -0.09200 -0.00387 -0.00503 0.44741 R11 R12 R13 R14 R15 1 -0.01094 -0.05943 -0.00452 0.00099 0.03052 R16 A1 A2 A3 A4 1 0.00067 -0.13264 0.04010 0.00067 0.00660 A5 A6 A7 A8 A9 1 0.00577 0.00109 -0.02122 -0.06691 0.00162 A10 A11 A12 A13 A14 1 -0.01282 -0.00160 0.02895 -0.01558 0.04127 A15 A16 A17 A18 A19 1 -0.03736 -0.01350 -0.07341 0.01067 -0.11413 A20 A21 A22 A23 A24 1 0.00204 -0.01448 0.06164 -0.00270 -0.02046 A25 A26 A27 A28 A29 1 -0.00135 0.02162 -0.02170 0.02162 -0.00042 A30 D1 D2 D3 D4 1 -0.02426 0.05623 0.03645 0.06704 0.04129 D5 D6 D7 D8 D9 1 0.02151 0.05211 0.04768 0.02789 0.05849 D10 D11 D12 D13 D14 1 -0.29537 -0.25029 -0.15223 -0.10714 -0.16475 D15 D16 D17 D18 D19 1 -0.11966 -0.17434 -0.06957 -0.06394 -0.14799 D20 D21 D22 D23 D24 1 -0.04321 -0.03759 -0.25430 -0.14952 -0.14390 D25 D26 D27 D28 D29 1 -0.04848 -0.06313 -0.03456 -0.04859 -0.06324 D30 D31 D32 D33 D34 1 -0.03467 -0.01627 -0.03091 -0.00234 0.05009 D35 D36 D37 D38 D39 1 0.11257 0.16035 0.22283 0.02298 0.08546 D40 D41 D42 D43 1 0.00913 -0.05390 0.05481 -0.00822 RFO step: Lambda0=3.027146084D-03 Lambda=-3.19424508D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.03206962 RMS(Int)= 0.00062275 Iteration 2 RMS(Cart)= 0.00064966 RMS(Int)= 0.00010291 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00010291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00005 0.00000 0.00067 0.00067 2.06668 R2 4.43732 -0.01619 0.00000 -0.06819 -0.06822 4.36909 R3 2.68096 -0.00366 0.00000 -0.00631 -0.00630 2.67466 R4 2.07007 0.00075 0.00000 0.00250 0.00250 2.07257 R5 2.07432 0.00039 0.00000 0.00095 0.00095 2.07527 R6 2.07316 0.00009 0.00000 0.00050 0.00050 2.07366 R7 2.58053 -0.00148 0.00000 0.00460 0.00463 2.58516 R8 2.07308 0.00048 0.00000 0.00150 0.00150 2.07457 R9 2.07283 -0.00001 0.00000 -0.00015 -0.00015 2.07268 R10 4.49104 -0.01631 0.00000 -0.06640 -0.06643 4.42461 R11 2.06682 0.00007 0.00000 0.00074 0.00074 2.06756 R12 2.67437 -0.00430 0.00000 -0.00864 -0.00861 2.66576 R13 2.06748 0.00070 0.00000 0.00229 0.00229 2.06977 R14 2.09822 -0.00014 0.00000 -0.00051 -0.00051 2.09771 R15 2.54246 0.00568 0.00000 0.00775 0.00779 2.55025 R16 2.09799 -0.00016 0.00000 -0.00058 -0.00058 2.09741 A1 1.42710 -0.00049 0.00000 -0.01028 -0.01014 1.41696 A2 2.09654 0.00155 0.00000 0.01027 0.01022 2.10676 A3 2.07901 -0.00018 0.00000 -0.00231 -0.00230 2.07671 A4 2.00588 -0.00044 0.00000 -0.00038 -0.00066 2.00522 A5 1.58385 0.00421 0.00000 0.02896 0.02914 1.61299 A6 2.05360 -0.00248 0.00000 -0.01427 -0.01434 2.03926 A7 1.86338 -0.00036 0.00000 -0.00603 -0.00606 1.85732 A8 1.21502 0.00181 0.00000 0.01425 0.01428 1.22930 A9 1.76541 0.00240 0.00000 0.01591 0.01589 1.78130 A10 2.01396 0.00010 0.00000 0.00063 0.00061 2.01456 A11 2.09023 -0.00121 0.00000 -0.01016 -0.01017 2.08006 A12 2.16771 0.00051 0.00000 0.00595 0.00568 2.17339 A13 2.14743 -0.00031 0.00000 -0.00860 -0.00878 2.13865 A14 2.11542 -0.00034 0.00000 0.00558 0.00558 2.12100 A15 1.73527 0.00072 0.00000 0.00228 0.00217 1.73745 A16 2.01205 0.00013 0.00000 -0.00020 -0.00033 2.01172 A17 1.19823 0.00211 0.00000 0.01288 0.01310 1.21133 A18 1.88306 0.00084 0.00000 0.00475 0.00468 1.88774 A19 1.52312 -0.00082 0.00000 -0.01087 -0.01078 1.51233 A20 1.97688 -0.00011 0.00000 -0.00609 -0.00639 1.97049 A21 1.47957 0.00410 0.00000 0.03072 0.03092 1.51049 A22 2.08613 0.00044 0.00000 0.00577 0.00576 2.09189 A23 2.07949 -0.00031 0.00000 -0.00227 -0.00225 2.07724 A24 2.07560 -0.00112 0.00000 -0.00785 -0.00792 2.06768 A25 1.99867 0.00065 0.00000 0.00032 0.00033 1.99900 A26 2.23868 -0.00106 0.00000 -0.00118 -0.00151 2.23718 A27 2.04519 0.00037 0.00000 -0.00003 -0.00002 2.04517 A28 2.23009 -0.00089 0.00000 -0.00315 -0.00342 2.22667 A29 2.00447 0.00066 0.00000 0.00162 0.00167 2.00614 A30 2.04711 0.00022 0.00000 0.00051 0.00056 2.04767 D1 -0.75087 0.00089 0.00000 0.03388 0.03383 -0.71704 D2 1.19443 0.00142 0.00000 0.03878 0.03866 1.23309 D3 -2.94997 0.00120 0.00000 0.04006 0.04010 -2.90987 D4 1.33422 0.00234 0.00000 0.04056 0.04053 1.37475 D5 -3.00366 0.00287 0.00000 0.04546 0.04536 -2.95830 D6 -0.86488 0.00266 0.00000 0.04675 0.04680 -0.81808 D7 -2.83357 0.00170 0.00000 0.04013 0.04018 -2.79339 D8 -0.88827 0.00224 0.00000 0.04503 0.04501 -0.84326 D9 1.25051 0.00202 0.00000 0.04631 0.04646 1.29697 D10 -1.45846 -0.00251 0.00000 -0.07455 -0.07464 -1.53310 D11 1.72335 -0.00120 0.00000 -0.04703 -0.04709 1.67625 D12 -3.11647 -0.00242 0.00000 -0.06660 -0.06662 3.10009 D13 0.06534 -0.00111 0.00000 -0.03908 -0.03908 0.02626 D14 1.33301 -0.00600 0.00000 -0.09481 -0.09471 1.23830 D15 -1.76837 -0.00470 0.00000 -0.06729 -0.06717 -1.83553 D16 2.20064 0.00422 0.00000 0.01524 0.01505 2.21570 D17 -1.08552 -0.00022 0.00000 -0.01267 -0.01282 -1.09834 D18 0.96850 0.00123 0.00000 -0.00204 -0.00228 0.96622 D19 0.16156 0.00352 0.00000 0.01623 0.01622 0.17779 D20 -3.12460 -0.00093 0.00000 -0.01168 -0.01165 -3.13625 D21 -1.07059 0.00053 0.00000 -0.00105 -0.00111 -1.07169 D22 -2.81150 0.00797 0.00000 0.04280 0.04279 -2.76871 D23 0.18552 0.00353 0.00000 0.01489 0.01492 0.20044 D24 2.23954 0.00498 0.00000 0.02552 0.02546 2.26499 D25 1.08786 0.00033 0.00000 -0.01762 -0.01759 1.07027 D26 -1.02575 0.00025 0.00000 -0.01763 -0.01768 -1.04343 D27 -3.10785 -0.00031 0.00000 -0.02176 -0.02181 -3.12966 D28 -1.03977 0.00102 0.00000 -0.00695 -0.00691 -1.04668 D29 3.12980 0.00094 0.00000 -0.00696 -0.00700 3.12280 D30 1.04770 0.00038 0.00000 -0.01109 -0.01113 1.03657 D31 -2.97419 0.00070 0.00000 -0.00786 -0.00786 -2.98205 D32 1.19538 0.00063 0.00000 -0.00787 -0.00795 1.18743 D33 -0.88672 0.00006 0.00000 -0.01200 -0.01208 -0.89880 D34 0.26699 0.00223 0.00000 0.04084 0.04075 0.30774 D35 -2.81313 0.00252 0.00000 0.06123 0.06118 -2.75196 D36 -1.48877 0.00310 0.00000 0.05552 0.05555 -1.43322 D37 1.71429 0.00339 0.00000 0.07591 0.07597 1.79027 D38 1.96240 0.00672 0.00000 0.07152 0.07139 2.03379 D39 -1.11772 0.00701 0.00000 0.09191 0.09182 -1.02590 D40 0.08417 -0.00057 0.00000 -0.00230 -0.00231 0.08185 D41 -3.12019 -0.00085 0.00000 -0.02309 -0.02314 3.13986 D42 -3.01630 0.00076 0.00000 0.02584 0.02585 -2.99045 D43 0.06253 0.00048 0.00000 0.00505 0.00503 0.06756 Item Value Threshold Converged? Maximum Force 0.016314 0.000450 NO RMS Force 0.003414 0.000300 NO Maximum Displacement 0.104547 0.001800 NO RMS Displacement 0.032160 0.001200 NO Predicted change in Energy=-7.731995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357139 1.544185 -0.080645 2 1 0 0.097073 2.090943 0.830106 3 6 0 -1.675090 0.537471 0.368832 4 1 0 -1.708637 0.377246 1.454747 5 1 0 -1.841742 1.570934 0.039711 6 6 0 -1.647528 -0.546849 -0.464796 7 1 0 -1.820857 -1.570487 -0.107972 8 1 0 -1.608787 -0.431365 -1.554828 9 6 0 0.360378 -1.525489 0.237160 10 1 0 -0.107950 -1.627993 1.220639 11 6 0 1.465578 0.664358 -0.103865 12 1 0 2.431698 1.146795 -0.360971 13 6 0 1.472719 -0.673331 0.074404 14 1 0 2.453506 -1.189703 0.017007 15 1 0 0.007090 1.925322 -1.047638 16 1 0 0.174913 -2.292723 -0.522170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093639 0.000000 3 C 2.312025 2.401377 0.000000 4 H 2.826059 2.566617 1.098184 0.000000 5 H 2.202335 2.157345 1.097333 1.856053 0.000000 6 C 2.922104 3.417361 1.368008 2.131275 2.185693 7 H 3.800737 4.238457 2.166120 2.499670 3.144960 8 H 3.152916 3.867804 2.154880 3.117910 2.570218 9 C 3.086083 3.674166 2.901081 3.063290 3.804754 10 H 3.460109 3.745001 2.805483 2.576430 3.825409 11 C 1.415369 2.186379 3.178575 3.547865 3.432326 12 H 2.130797 2.785777 4.215400 4.586002 4.313089 13 C 2.487154 3.178789 3.385474 3.623546 4.002947 14 H 3.446510 4.120260 4.489122 4.673956 5.105956 15 H 1.096757 1.887180 2.600433 3.406199 2.173959 16 H 3.866524 4.588163 3.496626 3.818992 4.394366 6 7 8 9 10 6 C 0.000000 7 H 1.097816 0.000000 8 H 1.096817 1.853636 0.000000 9 C 2.341403 2.208830 2.878531 0.000000 10 H 2.525840 2.168540 3.374559 1.094106 0.000000 11 C 3.359870 3.974318 3.571781 2.476528 3.079801 12 H 4.418065 5.052906 4.499045 3.433544 4.080533 13 C 3.169019 3.418449 3.494084 1.410661 2.173418 14 H 4.178981 4.293111 4.421308 2.131292 2.863894 15 H 3.031353 4.055249 2.902115 3.699137 4.217151 16 H 2.524413 2.162472 2.777161 1.095275 1.886600 11 12 13 14 15 11 C 0.000000 12 H 1.110062 0.000000 13 C 1.349534 2.102867 0.000000 14 H 2.104318 2.366973 1.109900 0.000000 15 H 2.146608 2.637488 3.187483 4.101439 0.000000 16 H 3.253478 4.116958 2.159312 2.588310 4.253961 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 0.341053 1.548727 -0.054785 2 1 0 0.077590 2.075387 0.866770 3 6 0 -1.680965 0.514720 0.378493 4 1 0 -1.711066 0.333284 1.461167 5 1 0 -1.857761 1.552746 0.069648 6 6 0 -1.644886 -0.553023 -0.475948 7 1 0 -1.808097 -1.584915 -0.138661 8 1 0 -1.609185 -0.416188 -1.563610 9 6 0 0.373249 -1.526341 0.203721 10 1 0 -0.092332 -1.652129 1.185801 11 6 0 1.457536 0.679835 -0.096784 12 1 0 2.418688 1.176084 -0.346105 13 6 0 1.477367 -0.660918 0.055627 14 1 0 2.462782 -1.166964 -0.013321 15 1 0 -0.014253 1.945174 -1.013671 16 1 0 0.193513 -2.280480 -0.569969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143064 3.1805733 2.0710512 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 121.0209020353 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= 0.698D+00 DiagD=T ESCF= 11.236748 Diff= 0.690D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 5.928837 Diff=-0.531D+01 RMSDP= 0.600D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 5.561371 Diff=-0.367D+00 RMSDP= 0.280D-02. It= 4 PL= 0.171D-02 DiagD=F ESCF= 5.508533 Diff=-0.528D-01 RMSDP= 0.634D-03. It= 5 PL= 0.865D-03 DiagD=F ESCF= 5.520595 Diff= 0.121D-01 RMSDP= 0.465D-03. It= 6 PL= 0.484D-03 DiagD=F ESCF= 5.519605 Diff=-0.990D-03 RMSDP= 0.729D-03. It= 7 PL= 0.367D-03 DiagD=F ESCF= 5.517891 Diff=-0.171D-02 RMSDP= 0.220D-03. It= 8 PL= 0.275D-03 DiagD=F ESCF= 5.518356 Diff= 0.464D-03 RMSDP= 0.180D-03. 3-point extrapolation. It= 9 PL= 0.231D-03 DiagD=F ESCF= 5.518212 Diff=-0.143D-03 RMSDP= 0.802D-03. It= 10 PL= 0.132D-02 DiagD=F ESCF= 5.518188 Diff=-0.246D-04 RMSDP= 0.188D-03. It= 11 PL= 0.245D-03 DiagD=F ESCF= 5.518245 Diff= 0.570D-04 RMSDP= 0.156D-03. It= 12 PL= 0.204D-03 DiagD=F ESCF= 5.518136 Diff=-0.108D-03 RMSDP= 0.711D-03. It= 13 PL= 0.334D-04 DiagD=F ESCF= 5.516892 Diff=-0.124D-02 RMSDP= 0.167D-04. It= 14 PL= 0.191D-04 DiagD=F ESCF= 5.517895 Diff= 0.100D-02 RMSDP= 0.137D-04. It= 15 PL= 0.149D-04 DiagD=F ESCF= 5.517894 Diff=-0.853D-06 RMSDP= 0.274D-04. It= 16 PL= 0.864D-05 DiagD=F ESCF= 5.517892 Diff=-0.218D-05 RMSDP= 0.442D-05. It= 17 PL= 0.566D-05 DiagD=F ESCF= 5.517893 Diff= 0.112D-05 RMSDP= 0.369D-05. 3-point extrapolation. It= 18 PL= 0.490D-05 DiagD=F ESCF= 5.517893 Diff=-0.609D-07 RMSDP= 0.143D-04. It= 19 PL= 0.246D-04 DiagD=F ESCF= 5.517893 Diff=-0.130D-07 RMSDP= 0.391D-05. It= 20 PL= 0.512D-05 DiagD=F ESCF= 5.517893 Diff= 0.294D-07 RMSDP= 0.325D-05. It= 21 PL= 0.432D-05 DiagD=F ESCF= 5.517893 Diff=-0.471D-07 RMSDP= 0.143D-04. It= 22 PL= 0.697D-06 DiagD=F ESCF= 5.517893 Diff=-0.509D-06 RMSDP= 0.383D-06. It= 23 PL= 0.368D-06 DiagD=F ESCF= 5.517893 Diff= 0.402D-06 RMSDP= 0.297D-06. It= 24 PL= 0.285D-06 DiagD=F ESCF= 5.517893 Diff=-0.395D-09 RMSDP= 0.562D-06. It= 25 PL= 0.285D-06 DiagD=F ESCF= 5.517893 Diff=-0.960D-09 RMSDP= 0.146D-06. It= 26 PL= 0.175D-06 DiagD=F ESCF= 5.517893 Diff= 0.334D-09 RMSDP= 0.121D-06. 3-point extrapolation. It= 27 PL= 0.157D-06 DiagD=F ESCF= 5.517893 Diff=-0.633D-10 RMSDP= 0.334D-06. It= 28 PL= 0.610D-06 DiagD=F ESCF= 5.517893 Diff=-0.263D-10 RMSDP= 0.132D-06. It= 29 PL= 0.169D-06 DiagD=F ESCF= 5.517893 Diff= 0.459D-10 RMSDP= 0.110D-06. It= 30 PL= 0.142D-06 DiagD=F ESCF= 5.517893 Diff=-0.396D-10 RMSDP= 0.388D-06. It= 31 PL= 0.507D-07 DiagD=F ESCF= 5.517893 Diff=-0.387D-09 RMSDP= 0.321D-07. Energy= 0.202782807819 NIter= 32. Dipole moment= -0.089395 0.026245 -0.010569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015795676 -0.013075962 0.008169809 2 1 -0.001161747 -0.002935206 0.001459019 3 6 0.023584992 0.007432191 -0.007421139 4 1 0.001028154 0.002121204 0.000708380 5 1 -0.011311582 -0.002527318 -0.002340817 6 6 0.023512362 -0.008769276 0.007765256 7 1 -0.010682227 0.001034652 -0.000782749 8 1 0.001049598 0.000069295 0.000297209 9 6 -0.015747964 0.013910652 -0.005788398 10 1 -0.003446592 0.002259001 -0.001277497 11 6 -0.000890366 0.009472958 0.004578444 12 1 -0.001205765 -0.001614090 -0.007309203 13 6 -0.000429732 -0.008990812 0.004980646 14 1 -0.000675397 -0.000163289 -0.008120354 15 1 0.005499651 0.008885986 0.000530842 16 1 0.006672290 -0.007109985 0.004550553 ------------------------------------------------------------------- Cartesian Forces: Max 0.023584992 RMS 0.008138000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014959518 RMS 0.003420705 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.04452 -0.00706 0.00338 0.01265 0.01734 Eigenvalues --- 0.02137 0.02190 0.03575 0.03910 0.04298 Eigenvalues --- 0.05125 0.05195 0.05514 0.05984 0.06466 Eigenvalues --- 0.06993 0.08077 0.08516 0.09118 0.09724 Eigenvalues --- 0.10279 0.10745 0.11126 0.15966 0.15981 Eigenvalues --- 0.19109 0.19534 0.22027 0.32628 0.32651 Eigenvalues --- 0.33604 0.33606 0.33625 0.33626 0.33669 Eigenvalues --- 0.33670 0.33838 0.33841 0.36878 0.37216 Eigenvalues --- 0.38139 0.555401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01053 0.46181 -0.05477 -0.00495 -0.00196 R6 R7 R8 R9 R10 1 -0.00714 -0.09487 -0.00421 -0.00578 0.47392 R11 R12 R13 R14 R15 1 -0.01134 -0.05797 -0.00495 0.00129 0.03038 R16 A1 A2 A3 A4 1 0.00093 -0.13162 0.04118 0.00151 0.00385 A5 A6 A7 A8 A9 1 0.00293 0.00336 -0.02156 -0.07010 -0.00137 A10 A11 A12 A13 A14 1 -0.01301 0.00036 0.03064 -0.01107 0.04047 A15 A16 A17 A18 A19 1 -0.04084 -0.01363 -0.07621 0.01040 -0.11470 A20 A21 A22 A23 A24 1 0.00298 -0.01848 0.06327 -0.00239 -0.01917 A25 A26 A27 A28 A29 1 -0.00089 0.02222 -0.02334 0.02351 -0.00026 A30 D1 D2 D3 D4 1 -0.02688 0.04210 0.02152 0.05261 0.02927 D5 D6 D7 D8 D9 1 0.00870 0.03979 0.03607 0.01550 0.04658 D10 D11 D12 D13 D14 1 -0.27969 -0.24179 -0.13594 -0.09805 -0.14442 D15 D16 D17 D18 D19 1 -0.10653 -0.18022 -0.06730 -0.06500 -0.15228 D20 D21 D22 D23 D24 1 -0.03936 -0.03706 -0.26532 -0.15239 -0.15010 D25 D26 D27 D28 D29 1 -0.03909 -0.05680 -0.02790 -0.04344 -0.06115 D30 D31 D32 D33 D34 1 -0.03226 -0.00991 -0.02762 0.00127 0.04055 D35 D36 D37 D38 D39 1 0.09664 0.15066 0.20675 0.00950 0.06559 D40 D41 D42 D43 1 0.00893 -0.04717 0.04689 -0.00921 RFO step: Lambda0=3.178303343D-03 Lambda=-3.16367937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.03225714 RMS(Int)= 0.00068547 Iteration 2 RMS(Cart)= 0.00071617 RMS(Int)= 0.00011397 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00011397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06668 0.00002 0.00000 0.00006 0.00006 2.06674 R2 4.36909 -0.01479 0.00000 -0.04759 -0.04763 4.32147 R3 2.67466 -0.00297 0.00000 -0.00805 -0.00804 2.66662 R4 2.07257 0.00086 0.00000 0.00282 0.00282 2.07539 R5 2.07527 0.00036 0.00000 0.00080 0.00080 2.07607 R6 2.07366 0.00004 0.00000 -0.00004 -0.00004 2.07362 R7 2.58516 -0.00067 0.00000 0.00252 0.00253 2.58769 R8 2.07457 0.00047 0.00000 0.00133 0.00133 2.07591 R9 2.07268 -0.00025 0.00000 -0.00130 -0.00130 2.07138 R10 4.42461 -0.01496 0.00000 -0.04460 -0.04463 4.37998 R11 2.06756 0.00012 0.00000 0.00033 0.00033 2.06789 R12 2.66576 -0.00316 0.00000 -0.00908 -0.00904 2.65672 R13 2.06977 0.00070 0.00000 0.00219 0.00219 2.07196 R14 2.09771 -0.00006 0.00000 -0.00021 -0.00021 2.09750 R15 2.55025 0.00503 0.00000 0.00892 0.00896 2.55921 R16 2.09741 -0.00010 0.00000 -0.00035 -0.00035 2.09705 A1 1.41696 -0.00006 0.00000 -0.01103 -0.01083 1.40613 A2 2.10676 0.00161 0.00000 0.01380 0.01372 2.12048 A3 2.07671 -0.00031 0.00000 -0.00421 -0.00419 2.07251 A4 2.00522 -0.00084 0.00000 -0.00314 -0.00345 2.00178 A5 1.61299 0.00459 0.00000 0.03290 0.03308 1.64607 A6 2.03926 -0.00260 0.00000 -0.01635 -0.01637 2.02289 A7 1.85732 -0.00066 0.00000 -0.00951 -0.00953 1.84779 A8 1.22930 0.00196 0.00000 0.01470 0.01474 1.24404 A9 1.78130 0.00274 0.00000 0.01827 0.01816 1.79946 A10 2.01456 0.00011 0.00000 0.00015 0.00016 2.01472 A11 2.08006 -0.00134 0.00000 -0.01120 -0.01114 2.06892 A12 2.17339 0.00050 0.00000 0.00705 0.00671 2.18010 A13 2.13865 -0.00031 0.00000 -0.00796 -0.00809 2.13056 A14 2.12100 -0.00039 0.00000 0.00594 0.00593 2.12693 A15 1.73745 0.00057 0.00000 -0.00018 -0.00029 1.73716 A16 2.01172 0.00006 0.00000 -0.00151 -0.00164 2.01008 A17 1.21133 0.00243 0.00000 0.01388 0.01408 1.22541 A18 1.88774 0.00088 0.00000 0.00478 0.00471 1.89245 A19 1.51233 -0.00064 0.00000 -0.01402 -0.01386 1.49847 A20 1.97049 -0.00048 0.00000 -0.00757 -0.00788 1.96261 A21 1.51049 0.00454 0.00000 0.03458 0.03477 1.54526 A22 2.09189 0.00050 0.00000 0.00962 0.00955 2.10144 A23 2.07724 -0.00045 0.00000 -0.00450 -0.00444 2.07280 A24 2.06768 -0.00117 0.00000 -0.00955 -0.00958 2.05810 A25 1.99900 0.00058 0.00000 0.00052 0.00056 1.99955 A26 2.23718 -0.00068 0.00000 0.00079 0.00043 2.23761 A27 2.04517 0.00001 0.00000 -0.00275 -0.00271 2.04246 A28 2.22667 -0.00070 0.00000 -0.00140 -0.00170 2.22497 A29 2.00614 0.00076 0.00000 0.00262 0.00270 2.00883 A30 2.04767 -0.00008 0.00000 -0.00246 -0.00238 2.04528 D1 -0.71704 0.00111 0.00000 0.03034 0.03028 -0.68677 D2 1.23309 0.00176 0.00000 0.03560 0.03545 1.26854 D3 -2.90987 0.00155 0.00000 0.03826 0.03829 -2.87158 D4 1.37475 0.00279 0.00000 0.04041 0.04037 1.41512 D5 -2.95830 0.00344 0.00000 0.04567 0.04554 -2.91277 D6 -0.81808 0.00323 0.00000 0.04833 0.04838 -0.76969 D7 -2.79339 0.00213 0.00000 0.03925 0.03929 -2.75410 D8 -0.84326 0.00278 0.00000 0.04451 0.04446 -0.79879 D9 1.29697 0.00257 0.00000 0.04717 0.04731 1.34428 D10 -1.53310 -0.00295 0.00000 -0.07734 -0.07746 -1.61056 D11 1.67625 -0.00144 0.00000 -0.05080 -0.05090 1.62535 D12 3.10009 -0.00316 0.00000 -0.06841 -0.06843 3.03166 D13 0.02626 -0.00166 0.00000 -0.04187 -0.04187 -0.01561 D14 1.23830 -0.00687 0.00000 -0.09832 -0.09822 1.14008 D15 -1.83553 -0.00537 0.00000 -0.07177 -0.07166 -1.90720 D16 2.21570 0.00431 0.00000 0.01115 0.01095 2.22665 D17 -1.09834 -0.00031 0.00000 -0.01457 -0.01473 -1.11307 D18 0.96622 0.00107 0.00000 -0.00548 -0.00576 0.96046 D19 0.17779 0.00384 0.00000 0.01557 0.01557 0.19336 D20 -3.13625 -0.00079 0.00000 -0.01015 -0.01011 3.13682 D21 -1.07169 0.00059 0.00000 -0.00107 -0.00115 -1.07284 D22 -2.76871 0.00850 0.00000 0.04117 0.04117 -2.72754 D23 0.20044 0.00388 0.00000 0.01545 0.01549 0.21593 D24 2.26499 0.00526 0.00000 0.02454 0.02445 2.28945 D25 1.07027 0.00027 0.00000 -0.01455 -0.01446 1.05581 D26 -1.04343 0.00010 0.00000 -0.01732 -0.01734 -1.06077 D27 -3.12966 -0.00058 0.00000 -0.02115 -0.02118 3.13234 D28 -1.04668 0.00087 0.00000 -0.00566 -0.00558 -1.05226 D29 3.12280 0.00070 0.00000 -0.00843 -0.00846 3.11434 D30 1.03657 0.00002 0.00000 -0.01226 -0.01230 1.02427 D31 -2.98205 0.00055 0.00000 -0.00558 -0.00555 -2.98760 D32 1.18743 0.00038 0.00000 -0.00835 -0.00843 1.17900 D33 -0.89880 -0.00030 0.00000 -0.01217 -0.01227 -0.91107 D34 0.30774 0.00274 0.00000 0.04217 0.04211 0.34984 D35 -2.75196 0.00313 0.00000 0.06094 0.06092 -2.69104 D36 -1.43322 0.00360 0.00000 0.05983 0.05989 -1.37333 D37 1.79027 0.00399 0.00000 0.07860 0.07870 1.86897 D38 2.03379 0.00750 0.00000 0.07577 0.07565 2.10944 D39 -1.02590 0.00790 0.00000 0.09454 0.09446 -0.93144 D40 0.08185 -0.00061 0.00000 -0.00316 -0.00316 0.07869 D41 3.13986 -0.00098 0.00000 -0.02211 -0.02210 3.11775 D42 -2.99045 0.00091 0.00000 0.02387 0.02385 -2.96660 D43 0.06756 0.00054 0.00000 0.00492 0.00491 0.07246 Item Value Threshold Converged? Maximum Force 0.014960 0.000450 NO RMS Force 0.003421 0.000300 NO Maximum Displacement 0.108707 0.001800 NO RMS Displacement 0.032349 0.001200 NO Predicted change in Energy=-7.802747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353901 1.548608 -0.050897 2 1 0 0.077326 2.061227 0.874761 3 6 0 -1.658873 0.539616 0.349389 4 1 0 -1.703902 0.379343 1.435310 5 1 0 -1.841027 1.569398 0.017036 6 6 0 -1.626289 -0.555013 -0.472707 7 1 0 -1.821926 -1.569936 -0.100674 8 1 0 -1.585568 -0.458240 -1.563796 9 6 0 0.352525 -1.520270 0.251665 10 1 0 -0.132332 -1.590036 1.230182 11 6 0 1.454685 0.667361 -0.104962 12 1 0 2.411396 1.142045 -0.407234 13 6 0 1.461245 -0.676122 0.065547 14 1 0 2.436104 -1.195789 -0.039608 15 1 0 0.039435 1.982848 -1.009384 16 1 0 0.192802 -2.325724 -0.474906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093670 0.000000 3 C 2.286822 2.367637 0.000000 4 H 2.794735 2.513110 1.098608 0.000000 5 H 2.196078 2.158163 1.097311 1.856485 0.000000 6 C 2.919640 3.400395 1.369349 2.125929 2.190681 7 H 3.802896 4.212360 2.163181 2.484525 3.141598 8 H 3.174562 3.880656 2.159020 3.116117 2.583719 9 C 3.083757 3.645696 2.880694 3.039480 3.796415 10 H 3.424715 3.674507 2.764334 2.527917 3.791225 11 C 1.411114 2.190853 3.149126 3.525913 3.419104 12 H 2.127335 2.817142 4.183598 4.573004 4.294851 13 C 2.487809 3.172245 3.360614 3.606718 3.993710 14 H 3.444911 4.124083 4.464503 4.668627 5.093459 15 H 1.098249 1.886156 2.610256 3.403966 2.181884 16 H 3.900793 4.591326 3.509749 3.816255 4.421589 6 7 8 9 10 6 C 0.000000 7 H 1.098522 0.000000 8 H 1.096129 1.852689 0.000000 9 C 2.317787 2.203371 2.860071 0.000000 10 H 2.490584 2.150886 3.346516 1.094280 0.000000 11 C 3.334941 3.967580 3.555040 2.475413 3.065464 12 H 4.380319 5.036848 4.458056 3.429434 4.076267 13 C 3.136439 3.406721 3.461979 1.405876 2.175110 14 H 4.135361 4.274873 4.363596 2.128716 2.892172 15 H 3.082758 4.112504 2.984446 3.736322 4.220268 16 H 2.538605 2.184123 2.799246 1.096436 1.885278 11 12 13 14 15 11 C 0.000000 12 H 1.109951 0.000000 13 C 1.354275 2.105241 0.000000 14 H 2.106842 2.366692 1.109713 0.000000 15 H 2.133405 2.587611 3.201115 4.097343 0.000000 16 H 3.269215 4.117301 2.149936 2.549243 4.344305 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 0.345031 1.550345 -0.031921 2 1 0 0.067532 2.047609 0.901801 3 6 0 -1.662786 0.526617 0.355645 4 1 0 -1.705598 0.349644 1.439060 5 1 0 -1.849870 1.560534 0.039250 6 6 0 -1.626607 -0.555223 -0.483061 7 1 0 -1.817319 -1.576533 -0.126260 8 1 0 -1.587834 -0.441682 -1.572604 9 6 0 0.357388 -1.522758 0.223891 10 1 0 -0.125790 -1.609518 1.201879 11 6 0 1.449549 0.674828 -0.100864 12 1 0 2.403768 1.158221 -0.397152 13 6 0 1.462175 -0.671052 0.049164 14 1 0 2.439130 -1.184807 -0.065190 15 1 0 0.027342 1.997745 -0.983267 16 1 0 0.200142 -2.317752 -0.514643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5029749 3.2353689 2.0906105 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 121.3111949170 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= 0.697D+00 DiagD=T ESCF= 11.035453 Diff= 0.670D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 5.721811 Diff=-0.531D+01 RMSDP= 0.600D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 5.354457 Diff=-0.367D+00 RMSDP= 0.280D-02. It= 4 PL= 0.172D-02 DiagD=F ESCF= 5.301658 Diff=-0.528D-01 RMSDP= 0.632D-03. It= 5 PL= 0.837D-03 DiagD=F ESCF= 5.313719 Diff= 0.121D-01 RMSDP= 0.470D-03. It= 6 PL= 0.487D-03 DiagD=F ESCF= 5.312698 Diff=-0.102D-02 RMSDP= 0.745D-03. It= 7 PL= 0.370D-03 DiagD=F ESCF= 5.310883 Diff=-0.182D-02 RMSDP= 0.231D-03. It= 8 PL= 0.283D-03 DiagD=F ESCF= 5.311352 Diff= 0.469D-03 RMSDP= 0.190D-03. 3-point extrapolation. It= 9 PL= 0.234D-03 DiagD=F ESCF= 5.311190 Diff=-0.162D-03 RMSDP= 0.865D-03. It= 10 PL= 0.136D-02 DiagD=F ESCF= 5.311163 Diff=-0.267D-04 RMSDP= 0.199D-03. It= 11 PL= 0.249D-03 DiagD=F ESCF= 5.311225 Diff= 0.621D-04 RMSDP= 0.165D-03. It= 12 PL= 0.205D-03 DiagD=F ESCF= 5.311103 Diff=-0.122D-03 RMSDP= 0.746D-03. It= 13 PL= 0.290D-04 DiagD=F ESCF= 5.309718 Diff=-0.139D-02 RMSDP= 0.130D-04. It= 14 PL= 0.149D-04 DiagD=F ESCF= 5.310835 Diff= 0.112D-02 RMSDP= 0.103D-04. It= 15 PL= 0.990D-05 DiagD=F ESCF= 5.310834 Diff=-0.494D-06 RMSDP= 0.176D-04. It= 16 PL= 0.702D-05 DiagD=F ESCF= 5.310833 Diff=-0.978D-06 RMSDP= 0.430D-05. It= 17 PL= 0.516D-05 DiagD=F ESCF= 5.310834 Diff= 0.360D-06 RMSDP= 0.356D-05. 3-point extrapolation. It= 18 PL= 0.438D-05 DiagD=F ESCF= 5.310834 Diff=-0.570D-07 RMSDP= 0.151D-04. It= 19 PL= 0.240D-04 DiagD=F ESCF= 5.310834 Diff=-0.104D-07 RMSDP= 0.374D-05. It= 20 PL= 0.466D-05 DiagD=F ESCF= 5.310834 Diff= 0.239D-07 RMSDP= 0.310D-05. It= 21 PL= 0.390D-05 DiagD=F ESCF= 5.310834 Diff=-0.432D-07 RMSDP= 0.138D-04. It= 22 PL= 0.774D-06 DiagD=F ESCF= 5.310833 Diff=-0.479D-06 RMSDP= 0.295D-06. It= 23 PL= 0.350D-06 DiagD=F ESCF= 5.310834 Diff= 0.384D-06 RMSDP= 0.212D-06. It= 24 PL= 0.244D-06 DiagD=F ESCF= 5.310834 Diff=-0.199D-09 RMSDP= 0.407D-06. It= 25 PL= 0.166D-06 DiagD=F ESCF= 5.310834 Diff=-0.501D-09 RMSDP= 0.884D-07. Energy= 0.195173360308 NIter= 26. Dipole moment= -0.115776 0.025929 -0.012531 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012566639 -0.011972628 0.007017884 2 1 -0.001377095 -0.003722711 0.001754744 3 6 0.020775824 0.005463468 -0.007654934 4 1 0.001109405 0.002680331 0.000958433 5 1 -0.010901435 -0.002820608 -0.003006366 6 6 0.020561556 -0.007554526 0.008046134 7 1 -0.010108330 0.000960221 -0.001329180 8 1 0.001417979 0.000447493 0.000082610 9 6 -0.012467706 0.012496362 -0.005417774 10 1 -0.003700024 0.002907076 -0.001412700 11 6 -0.001096705 0.009858823 0.005245583 12 1 -0.001608817 -0.001931607 -0.008278391 13 6 -0.000438607 -0.009326615 0.005776299 14 1 -0.001055696 -0.000026117 -0.009000426 15 1 0.005259001 0.009735919 0.001649272 16 1 0.006197288 -0.007194880 0.005568812 ------------------------------------------------------------------- Cartesian Forces: Max 0.020775824 RMS 0.007501595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012521482 RMS 0.003284049 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.04545 -0.00143 0.00346 0.01300 0.01745 Eigenvalues --- 0.02132 0.02191 0.03613 0.03924 0.04339 Eigenvalues --- 0.05124 0.05188 0.05552 0.06011 0.06580 Eigenvalues --- 0.07064 0.07996 0.08531 0.09039 0.09698 Eigenvalues --- 0.10189 0.10766 0.11201 0.15939 0.15965 Eigenvalues --- 0.19075 0.19620 0.22034 0.32629 0.32651 Eigenvalues --- 0.33604 0.33607 0.33626 0.33626 0.33670 Eigenvalues --- 0.33671 0.33841 0.33844 0.36861 0.37206 Eigenvalues --- 0.38263 0.556151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01034 0.45071 -0.05609 -0.00434 -0.00163 R6 R7 R8 R9 R10 1 -0.00704 -0.09443 -0.00394 -0.00567 0.46374 R11 R12 R13 R14 R15 1 -0.01109 -0.05910 -0.00452 0.00136 0.03207 R16 A1 A2 A3 A4 1 0.00090 -0.13029 0.04283 0.00171 0.00139 A5 A6 A7 A8 A9 1 0.00776 0.00279 -0.02356 -0.06631 0.00043 A10 A11 A12 A13 A14 1 -0.01243 -0.00010 0.03209 -0.01030 0.04078 A15 A16 A17 A18 A19 1 -0.04155 -0.01299 -0.07247 0.01048 -0.11468 A20 A21 A22 A23 A24 1 0.00089 -0.01335 0.06376 -0.00226 -0.01866 A25 A26 A27 A28 A29 1 -0.00072 0.02139 -0.02370 0.02288 -0.00008 A30 D1 D2 D3 D4 1 -0.02735 0.04433 0.02570 0.05565 0.03493 D5 D6 D7 D8 D9 1 0.01630 0.04625 0.04319 0.02456 0.05451 D10 D11 D12 D13 D14 1 -0.28860 -0.24721 -0.14477 -0.10338 -0.15747 D15 D16 D17 D18 D19 1 -0.11608 -0.17560 -0.06717 -0.06519 -0.14626 D20 D21 D22 D23 D24 1 -0.03783 -0.03585 -0.25414 -0.14571 -0.14372 D25 D26 D27 D28 D29 1 -0.03872 -0.05828 -0.03175 -0.04239 -0.06195 D30 D31 D32 D33 D34 1 -0.03542 -0.00970 -0.02925 -0.00272 0.04754 D35 D36 D37 D38 D39 1 0.10508 0.15972 0.21726 0.02171 0.07925 D40 D41 D42 D43 1 0.00785 -0.04930 0.04898 -0.00817 RFO step: Lambda0=1.160736208D-03 Lambda=-2.90400106D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.03248146 RMS(Int)= 0.00066519 Iteration 2 RMS(Cart)= 0.00069797 RMS(Int)= 0.00012775 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06674 0.00009 0.00000 0.00050 0.00050 2.06724 R2 4.32147 -0.01234 0.00000 -0.05694 -0.05698 4.26449 R3 2.66662 -0.00316 0.00000 -0.00832 -0.00830 2.65832 R4 2.07539 0.00090 0.00000 0.00344 0.00344 2.07883 R5 2.07607 0.00051 0.00000 0.00143 0.00143 2.07750 R6 2.07362 0.00007 0.00000 0.00019 0.00019 2.07381 R7 2.58769 -0.00146 0.00000 0.00251 0.00253 2.59023 R8 2.07591 0.00046 0.00000 0.00162 0.00162 2.07753 R9 2.07138 0.00001 0.00000 -0.00045 -0.00045 2.07094 R10 4.37998 -0.01252 0.00000 -0.05737 -0.05742 4.32256 R11 2.06789 0.00019 0.00000 0.00093 0.00093 2.06882 R12 2.65672 -0.00346 0.00000 -0.00965 -0.00961 2.64711 R13 2.07196 0.00069 0.00000 0.00261 0.00261 2.07457 R14 2.09750 0.00004 0.00000 0.00010 0.00010 2.09760 R15 2.55921 0.00530 0.00000 0.01037 0.01043 2.56964 R16 2.09705 -0.00006 0.00000 -0.00027 -0.00027 2.09678 A1 1.40613 0.00018 0.00000 -0.00350 -0.00330 1.40283 A2 2.12048 0.00157 0.00000 0.01295 0.01286 2.13333 A3 2.07251 -0.00054 0.00000 -0.00656 -0.00669 2.06583 A4 2.00178 -0.00128 0.00000 -0.00730 -0.00763 1.99415 A5 1.64607 0.00442 0.00000 0.03307 0.03324 1.67931 A6 2.02289 -0.00226 0.00000 -0.01488 -0.01483 2.00806 A7 1.84779 -0.00104 0.00000 -0.01259 -0.01265 1.83514 A8 1.24404 0.00186 0.00000 0.01949 0.01959 1.26362 A9 1.79946 0.00291 0.00000 0.01970 0.01965 1.81910 A10 2.01472 0.00014 0.00000 0.00126 0.00129 2.01601 A11 2.06892 -0.00123 0.00000 -0.00964 -0.00957 2.05935 A12 2.18010 0.00031 0.00000 0.00296 0.00246 2.18257 A13 2.13056 -0.00043 0.00000 -0.00773 -0.00791 2.12265 A14 2.12693 -0.00027 0.00000 0.00384 0.00382 2.13075 A15 1.73716 0.00047 0.00000 0.00087 0.00081 1.73797 A16 2.01008 0.00001 0.00000 -0.00094 -0.00110 2.00898 A17 1.22541 0.00239 0.00000 0.01981 0.02004 1.24545 A18 1.89245 0.00076 0.00000 0.00278 0.00269 1.89515 A19 1.49847 -0.00055 0.00000 -0.00814 -0.00798 1.49049 A20 1.96261 -0.00080 0.00000 -0.01010 -0.01047 1.95214 A21 1.54526 0.00439 0.00000 0.03583 0.03604 1.58129 A22 2.10144 0.00053 0.00000 0.00759 0.00753 2.10897 A23 2.07280 -0.00060 0.00000 -0.00614 -0.00620 2.06660 A24 2.05810 -0.00098 0.00000 -0.00763 -0.00763 2.05047 A25 1.99955 0.00045 0.00000 0.00029 0.00034 1.99990 A26 2.23761 -0.00030 0.00000 0.00157 0.00121 2.23882 A27 2.04246 -0.00027 0.00000 -0.00368 -0.00362 2.03884 A28 2.22497 -0.00053 0.00000 -0.00141 -0.00170 2.22327 A29 2.00883 0.00071 0.00000 0.00269 0.00278 2.01162 A30 2.04528 -0.00023 0.00000 -0.00249 -0.00239 2.04290 D1 -0.68677 0.00140 0.00000 0.02919 0.02918 -0.65759 D2 1.26854 0.00212 0.00000 0.03700 0.03684 1.30538 D3 -2.87158 0.00183 0.00000 0.03628 0.03638 -2.83519 D4 1.41512 0.00312 0.00000 0.04139 0.04135 1.45646 D5 -2.91277 0.00384 0.00000 0.04920 0.04901 -2.86376 D6 -0.76969 0.00354 0.00000 0.04848 0.04855 -0.72115 D7 -2.75410 0.00260 0.00000 0.04073 0.04070 -2.71339 D8 -0.79879 0.00333 0.00000 0.04853 0.04837 -0.75043 D9 1.34428 0.00303 0.00000 0.04782 0.04790 1.39219 D10 -1.61056 -0.00372 0.00000 -0.06703 -0.06715 -1.67771 D11 1.62535 -0.00199 0.00000 -0.04271 -0.04282 1.58254 D12 3.03166 -0.00392 0.00000 -0.06437 -0.06437 2.96729 D13 -0.01561 -0.00219 0.00000 -0.04004 -0.04003 -0.05564 D14 1.14008 -0.00730 0.00000 -0.09242 -0.09236 1.04771 D15 -1.90720 -0.00556 0.00000 -0.06809 -0.06803 -1.97522 D16 2.22665 0.00396 0.00000 0.02060 0.02040 2.24705 D17 -1.11307 -0.00037 0.00000 -0.00980 -0.00996 -1.12303 D18 0.96046 0.00085 0.00000 -0.00346 -0.00377 0.95669 D19 0.19336 0.00381 0.00000 0.02729 0.02728 0.22064 D20 3.13682 -0.00052 0.00000 -0.00312 -0.00309 3.13374 D21 -1.07284 0.00070 0.00000 0.00322 0.00311 -1.06973 D22 -2.72754 0.00818 0.00000 0.05763 0.05761 -2.66993 D23 0.21593 0.00385 0.00000 0.02722 0.02724 0.24317 D24 2.28945 0.00507 0.00000 0.03356 0.03344 2.32289 D25 1.05581 -0.00002 0.00000 -0.01344 -0.01338 1.04243 D26 -1.06077 -0.00023 0.00000 -0.01649 -0.01651 -1.07728 D27 3.13234 -0.00101 0.00000 -0.02253 -0.02250 3.10984 D28 -1.05226 0.00063 0.00000 -0.00458 -0.00455 -1.05681 D29 3.11434 0.00042 0.00000 -0.00763 -0.00768 3.10667 D30 1.02427 -0.00036 0.00000 -0.01366 -0.01367 1.01060 D31 -2.98760 0.00029 0.00000 -0.00718 -0.00720 -2.99481 D32 1.17900 0.00008 0.00000 -0.01023 -0.01033 1.16867 D33 -0.91107 -0.00070 0.00000 -0.01627 -0.01632 -0.92739 D34 0.34984 0.00306 0.00000 0.04297 0.04291 0.39275 D35 -2.69104 0.00365 0.00000 0.05792 0.05789 -2.63315 D36 -1.37333 0.00401 0.00000 0.05606 0.05613 -1.31720 D37 1.86897 0.00460 0.00000 0.07100 0.07111 1.94008 D38 2.10944 0.00752 0.00000 0.07740 0.07729 2.18673 D39 -0.93144 0.00812 0.00000 0.09235 0.09227 -0.83918 D40 0.07869 -0.00070 0.00000 -0.00488 -0.00487 0.07382 D41 3.11775 -0.00126 0.00000 -0.01984 -0.01982 3.09793 D42 -2.96660 0.00103 0.00000 0.01977 0.01974 -2.94686 D43 0.07246 0.00047 0.00000 0.00481 0.00479 0.07725 Item Value Threshold Converged? Maximum Force 0.012521 0.000450 NO RMS Force 0.003284 0.000300 NO Maximum Displacement 0.108234 0.001800 NO RMS Displacement 0.032608 0.001200 NO Predicted change in Energy=-8.250623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348564 1.553608 -0.021551 2 1 0 0.060489 2.036888 0.916610 3 6 0 -1.637340 0.541142 0.330108 4 1 0 -1.690709 0.383019 1.416733 5 1 0 -1.842095 1.564508 -0.009172 6 6 0 -1.600073 -0.564074 -0.479767 7 1 0 -1.826063 -1.568697 -0.094668 8 1 0 -1.553902 -0.484215 -1.571770 9 6 0 0.342251 -1.515864 0.264329 10 1 0 -0.154332 -1.556070 1.239170 11 6 0 1.440406 0.670678 -0.106281 12 1 0 2.386731 1.138101 -0.449928 13 6 0 1.446276 -0.679520 0.054874 14 1 0 2.413800 -1.201443 -0.095588 15 1 0 0.068387 2.040123 -0.967572 16 1 0 0.207113 -2.358869 -0.425803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093934 0.000000 3 C 2.256672 2.337491 0.000000 4 H 2.756370 2.460102 1.099366 0.000000 5 H 2.190722 2.167958 1.097412 1.857966 0.000000 6 C 2.914057 3.387085 1.370689 2.121772 2.193376 7 H 3.805672 4.193090 2.160433 2.472216 3.134412 8 H 3.189871 3.892846 2.162280 3.114797 2.592688 9 C 3.082763 3.623108 2.855588 3.011100 3.786141 10 H 3.392996 3.613799 2.724703 2.480333 3.760972 11 C 1.406721 2.194769 3.111227 3.493738 3.403407 12 H 2.123741 2.843703 4.142217 4.547536 4.273062 13 C 2.489513 3.168891 3.327831 3.581107 3.981602 14 H 3.443978 4.129092 4.430525 4.652379 5.076474 15 H 1.100069 1.884201 2.615420 3.394897 2.189677 16 H 3.935849 4.598505 3.519016 3.809806 4.445866 6 7 8 9 10 6 C 0.000000 7 H 1.099381 0.000000 8 H 1.095892 1.852566 0.000000 9 C 2.287402 2.198467 2.833894 0.000000 10 H 2.455396 2.138684 3.317989 1.094773 0.000000 11 C 3.302820 3.960398 3.528075 2.474724 3.051530 12 H 4.335077 5.020019 4.406702 3.425432 4.070456 13 C 3.095063 3.394290 3.418360 1.400790 2.175510 14 H 4.082280 4.255739 4.293738 2.125962 2.915929 15 H 3.131063 4.168271 3.060908 3.773277 4.225153 16 H 2.547572 2.206315 2.815802 1.097817 1.883418 11 12 13 14 15 11 C 0.000000 12 H 1.110003 0.000000 13 C 1.359794 2.107849 0.000000 14 H 2.110081 2.366380 1.109569 0.000000 15 H 2.121235 2.540928 3.215654 4.095004 0.000000 16 H 3.286527 4.120693 2.141679 2.513592 4.434398 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 0.350294 1.552240 -0.009592 2 1 0 0.064285 2.026116 0.933982 3 6 0 -1.638012 0.541315 0.332805 4 1 0 -1.690904 0.371600 1.417703 5 1 0 -1.840317 1.568829 0.004778 6 6 0 -1.604363 -0.555179 -0.488997 7 1 0 -1.832714 -1.563300 -0.114583 8 1 0 -1.558883 -0.463645 -1.580112 9 6 0 0.336030 -1.520115 0.243108 10 1 0 -0.159853 -1.569535 1.217882 11 6 0 1.439706 0.667377 -0.104793 12 1 0 2.386990 1.135969 -0.444179 13 6 0 1.442108 -0.684495 0.041758 14 1 0 2.408111 -1.207331 -0.115163 15 1 0 0.070634 2.049693 -0.950061 16 1 0 0.198073 -2.355250 -0.455977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4864532 3.3072909 2.1159844 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 121.6724738052 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= 0.697D+00 DiagD=T ESCF= 10.813619 Diff= 0.648D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 5.495782 Diff=-0.532D+01 RMSDP= 0.597D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 5.129834 Diff=-0.366D+00 RMSDP= 0.270D-02. It= 4 PL= 0.169D-02 DiagD=F ESCF= 5.078916 Diff=-0.509D-01 RMSDP= 0.481D-03. It= 5 PL= 0.750D-03 DiagD=F ESCF= 5.091391 Diff= 0.125D-01 RMSDP= 0.325D-03. It= 6 PL= 0.386D-03 DiagD=F ESCF= 5.090880 Diff=-0.511D-03 RMSDP= 0.462D-03. It= 7 PL= 0.233D-03 DiagD=F ESCF= 5.090155 Diff=-0.725D-03 RMSDP= 0.145D-03. It= 8 PL= 0.178D-03 DiagD=F ESCF= 5.090330 Diff= 0.175D-03 RMSDP= 0.118D-03. 3-point extrapolation. It= 9 PL= 0.144D-03 DiagD=F ESCF= 5.090266 Diff=-0.635D-04 RMSDP= 0.485D-03. It= 10 PL= 0.770D-03 DiagD=F ESCF= 5.090254 Diff=-0.123D-04 RMSDP= 0.125D-03. It= 11 PL= 0.154D-03 DiagD=F ESCF= 5.090282 Diff= 0.279D-04 RMSDP= 0.103D-03. It= 12 PL= 0.125D-03 DiagD=F ESCF= 5.090234 Diff=-0.478D-04 RMSDP= 0.427D-03. It= 13 PL= 0.163D-04 DiagD=F ESCF= 5.089771 Diff=-0.464D-03 RMSDP= 0.113D-04. It= 14 PL= 0.976D-05 DiagD=F ESCF= 5.090134 Diff= 0.364D-03 RMSDP= 0.892D-05. It= 15 PL= 0.690D-05 DiagD=F ESCF= 5.090134 Diff=-0.370D-06 RMSDP= 0.186D-04. It= 16 PL= 0.579D-05 DiagD=F ESCF= 5.090133 Diff=-0.104D-05 RMSDP= 0.353D-05. It= 17 PL= 0.420D-05 DiagD=F ESCF= 5.090133 Diff= 0.497D-06 RMSDP= 0.291D-05. 3-point extrapolation. It= 18 PL= 0.346D-05 DiagD=F ESCF= 5.090133 Diff=-0.384D-07 RMSDP= 0.127D-04. It= 19 PL= 0.194D-04 DiagD=F ESCF= 5.090133 Diff=-0.671D-08 RMSDP= 0.306D-05. It= 20 PL= 0.368D-05 DiagD=F ESCF= 5.090133 Diff= 0.155D-07 RMSDP= 0.252D-05. It= 21 PL= 0.301D-05 DiagD=F ESCF= 5.090133 Diff=-0.289D-07 RMSDP= 0.111D-04. It= 22 PL= 0.286D-06 DiagD=F ESCF= 5.090133 Diff=-0.311D-06 RMSDP= 0.142D-06. It= 23 PL= 0.125D-06 DiagD=F ESCF= 5.090133 Diff= 0.249D-06 RMSDP= 0.118D-06. It= 24 PL= 0.673D-07 DiagD=F ESCF= 5.090133 Diff=-0.599D-10 RMSDP= 0.171D-06. It= 25 PL= 0.872D-07 DiagD=F ESCF= 5.090133 Diff=-0.112D-09 RMSDP= 0.647D-07. Energy= 0.187062615691 NIter= 26. Dipole moment= -0.138074 0.024118 -0.014398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012295259 -0.010732051 0.006180454 2 1 -0.000829243 -0.003800803 0.001901442 3 6 0.019294401 0.006378283 -0.006815806 4 1 0.000944288 0.003201831 0.000907017 5 1 -0.010614479 -0.002987031 -0.003375387 6 6 0.018971032 -0.009037120 0.007249998 7 1 -0.009738003 0.000948517 -0.001917168 8 1 0.001637633 0.000679823 0.000083521 9 6 -0.012469322 0.010417203 -0.005279584 10 1 -0.003213751 0.002826544 -0.001219833 11 6 0.000270580 0.006372741 0.005228072 12 1 -0.001886291 -0.002102771 -0.008205759 13 6 0.001252005 -0.005571848 0.005137619 14 1 -0.001344132 0.000265165 -0.008946009 15 1 0.004606417 0.009756296 0.002842980 16 1 0.005414124 -0.006614780 0.006228442 ------------------------------------------------------------------- Cartesian Forces: Max 0.019294401 RMS 0.007006877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011223794 RMS 0.003089289 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.04395 0.00030 0.00358 0.01319 0.01772 Eigenvalues --- 0.02132 0.02193 0.03664 0.03927 0.04383 Eigenvalues --- 0.05114 0.05201 0.05607 0.06061 0.06725 Eigenvalues --- 0.07096 0.07909 0.08540 0.08948 0.09639 Eigenvalues --- 0.10109 0.10786 0.11245 0.15909 0.15956 Eigenvalues --- 0.19029 0.19687 0.22038 0.32629 0.32651 Eigenvalues --- 0.33604 0.33607 0.33626 0.33626 0.33670 Eigenvalues --- 0.33671 0.33841 0.33844 0.36838 0.37198 Eigenvalues --- 0.38392 0.556871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01047 0.47219 -0.05360 -0.00541 -0.00203 R6 R7 R8 R9 R10 1 -0.00683 -0.09519 -0.00429 -0.00556 0.48808 R11 R12 R13 R14 R15 1 -0.01136 -0.05513 -0.00546 0.00140 0.02827 R16 A1 A2 A3 A4 1 0.00093 -0.12931 0.04025 0.00483 0.00209 A5 A6 A7 A8 A9 1 -0.00260 0.00879 -0.02045 -0.07322 -0.00596 A10 A11 A12 A13 A14 1 -0.01308 0.00363 0.03402 -0.00509 0.04015 A15 A16 A17 A18 A19 1 -0.04387 -0.01266 -0.07939 0.01028 -0.11209 A20 A21 A22 A23 A24 1 0.00323 -0.02573 0.06248 0.00050 -0.01472 A25 A26 A27 A28 A29 1 -0.00021 0.02095 -0.02382 0.02379 -0.00026 A30 D1 D2 D3 D4 1 -0.02827 0.03314 0.01214 0.04214 0.02271 D5 D6 D7 D8 D9 1 0.00171 0.03171 0.03226 0.01126 0.04126 D10 D11 D12 D13 D14 1 -0.27077 -0.23670 -0.12636 -0.09229 -0.13012 D15 D16 D17 D18 D19 1 -0.09605 -0.18454 -0.06487 -0.06534 -0.15656 D20 D21 D22 D23 D24 1 -0.03689 -0.03736 -0.27447 -0.15479 -0.15527 D25 D26 D27 D28 D29 1 -0.03089 -0.05218 -0.02463 -0.03845 -0.05974 D30 D31 D32 D33 D34 1 -0.03219 -0.00409 -0.02538 0.00216 0.03596 D35 D36 D37 D38 D39 1 0.08863 0.14488 0.19755 -0.00186 0.05081 D40 D41 D42 D43 1 0.00900 -0.04281 0.04227 -0.00954 RFO step: Lambda0=1.834193163D-03 Lambda=-2.65317635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.03334130 RMS(Int)= 0.00069047 Iteration 2 RMS(Cart)= 0.00076085 RMS(Int)= 0.00014564 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06724 0.00017 0.00000 0.00025 0.00025 2.06749 R2 4.26449 -0.01114 0.00000 -0.03299 -0.03303 4.23146 R3 2.65832 -0.00158 0.00000 -0.00775 -0.00772 2.65060 R4 2.07883 0.00070 0.00000 0.00280 0.00280 2.08163 R5 2.07750 0.00039 0.00000 0.00113 0.00113 2.07863 R6 2.07381 0.00024 0.00000 0.00043 0.00043 2.07424 R7 2.59023 0.00019 0.00000 0.00193 0.00194 2.59217 R8 2.07753 0.00046 0.00000 0.00153 0.00153 2.07906 R9 2.07094 0.00004 0.00000 -0.00068 -0.00068 2.07025 R10 4.32256 -0.01122 0.00000 -0.02969 -0.02975 4.29281 R11 2.06882 0.00027 0.00000 0.00061 0.00061 2.06943 R12 2.64711 -0.00144 0.00000 -0.00795 -0.00790 2.63921 R13 2.07457 0.00050 0.00000 0.00188 0.00188 2.07645 R14 2.09760 0.00005 0.00000 0.00024 0.00024 2.09784 R15 2.56964 0.00264 0.00000 0.00778 0.00785 2.57749 R16 2.09678 -0.00008 0.00000 -0.00031 -0.00031 2.09647 A1 1.40283 0.00072 0.00000 -0.00404 -0.00377 1.39906 A2 2.13333 0.00135 0.00000 0.01395 0.01385 2.14718 A3 2.06583 -0.00073 0.00000 -0.00794 -0.00801 2.05782 A4 1.99415 -0.00138 0.00000 -0.00839 -0.00880 1.98535 A5 1.67931 0.00388 0.00000 0.02942 0.02958 1.70889 A6 2.00806 -0.00187 0.00000 -0.01279 -0.01264 1.99542 A7 1.83514 -0.00116 0.00000 -0.01545 -0.01548 1.81966 A8 1.26362 0.00199 0.00000 0.01774 0.01791 1.28153 A9 1.81910 0.00277 0.00000 0.02031 0.02011 1.83921 A10 2.01601 0.00010 0.00000 0.00022 0.00027 2.01628 A11 2.05935 -0.00113 0.00000 -0.00845 -0.00829 2.05107 A12 2.18257 0.00016 0.00000 0.00290 0.00240 2.18496 A13 2.12265 -0.00045 0.00000 -0.00663 -0.00673 2.11592 A14 2.13075 -0.00023 0.00000 0.00454 0.00452 2.13527 A15 1.73797 0.00031 0.00000 -0.00111 -0.00122 1.73675 A16 2.00898 -0.00009 0.00000 -0.00234 -0.00247 2.00651 A17 1.24545 0.00252 0.00000 0.01798 0.01822 1.26368 A18 1.89515 0.00067 0.00000 0.00179 0.00171 1.89686 A19 1.49049 0.00012 0.00000 -0.00776 -0.00754 1.48296 A20 1.95214 -0.00109 0.00000 -0.01214 -0.01256 1.93958 A21 1.58129 0.00388 0.00000 0.03104 0.03123 1.61252 A22 2.10897 0.00031 0.00000 0.00972 0.00964 2.11861 A23 2.06660 -0.00071 0.00000 -0.00747 -0.00749 2.05911 A24 2.05047 -0.00066 0.00000 -0.00648 -0.00638 2.04409 A25 1.99990 0.00038 0.00000 0.00070 0.00080 2.00070 A26 2.23882 0.00002 0.00000 0.00349 0.00306 2.24188 A27 2.03884 -0.00056 0.00000 -0.00637 -0.00625 2.03258 A28 2.22327 -0.00037 0.00000 -0.00021 -0.00056 2.22271 A29 2.01162 0.00075 0.00000 0.00392 0.00405 2.01567 A30 2.04290 -0.00044 0.00000 -0.00507 -0.00494 2.03796 D1 -0.65759 0.00173 0.00000 0.03309 0.03305 -0.62454 D2 1.30538 0.00242 0.00000 0.03977 0.03959 1.34497 D3 -2.83519 0.00220 0.00000 0.04020 0.04027 -2.79493 D4 1.45646 0.00341 0.00000 0.04609 0.04603 1.50250 D5 -2.86376 0.00411 0.00000 0.05277 0.05258 -2.81118 D6 -0.72115 0.00388 0.00000 0.05320 0.05325 -0.66789 D7 -2.71339 0.00297 0.00000 0.04523 0.04519 -2.66820 D8 -0.75043 0.00367 0.00000 0.05191 0.05173 -0.69869 D9 1.39219 0.00344 0.00000 0.05234 0.05241 1.44459 D10 -1.67771 -0.00358 0.00000 -0.07335 -0.07349 -1.75120 D11 1.58254 -0.00182 0.00000 -0.05001 -0.05015 1.53239 D12 2.96729 -0.00424 0.00000 -0.06950 -0.06951 2.89779 D13 -0.05564 -0.00249 0.00000 -0.04616 -0.04616 -0.10181 D14 1.04771 -0.00709 0.00000 -0.09333 -0.09329 0.95442 D15 -1.97522 -0.00533 0.00000 -0.06999 -0.06995 -2.04517 D16 2.24705 0.00369 0.00000 0.01169 0.01148 2.25853 D17 -1.12303 -0.00045 0.00000 -0.01267 -0.01282 -1.13585 D18 0.95669 0.00055 0.00000 -0.00878 -0.00912 0.94757 D19 0.22064 0.00378 0.00000 0.02114 0.02114 0.24177 D20 3.13374 -0.00036 0.00000 -0.00322 -0.00317 3.13057 D21 -1.06973 0.00064 0.00000 0.00067 0.00053 -1.06919 D22 -2.66993 0.00799 0.00000 0.04726 0.04723 -2.62270 D23 0.24317 0.00385 0.00000 0.02291 0.02293 0.26610 D24 2.32289 0.00485 0.00000 0.02680 0.02663 2.34952 D25 1.04243 -0.00015 0.00000 -0.01295 -0.01285 1.02958 D26 -1.07728 -0.00037 0.00000 -0.01843 -0.01841 -1.09569 D27 3.10984 -0.00120 0.00000 -0.02287 -0.02280 3.08704 D28 -1.05681 0.00042 0.00000 -0.00625 -0.00620 -1.06302 D29 3.10667 0.00020 0.00000 -0.01172 -0.01176 3.09490 D30 1.01060 -0.00063 0.00000 -0.01617 -0.01615 0.99445 D31 -2.99481 0.00009 0.00000 -0.00745 -0.00745 -3.00226 D32 1.16867 -0.00014 0.00000 -0.01292 -0.01301 1.15566 D33 -0.92739 -0.00097 0.00000 -0.01736 -0.01740 -0.94480 D34 0.39275 0.00339 0.00000 0.04665 0.04661 0.43936 D35 -2.63315 0.00403 0.00000 0.06146 0.06143 -2.57172 D36 -1.31720 0.00380 0.00000 0.05971 0.05981 -1.25739 D37 1.94008 0.00445 0.00000 0.07451 0.07464 2.01472 D38 2.18673 0.00719 0.00000 0.07429 0.07421 2.26094 D39 -0.83918 0.00784 0.00000 0.08909 0.08903 -0.75014 D40 0.07382 -0.00066 0.00000 -0.00528 -0.00527 0.06856 D41 3.09793 -0.00125 0.00000 -0.01979 -0.01974 3.07820 D42 -2.94686 0.00107 0.00000 0.01808 0.01802 -2.92884 D43 0.07725 0.00048 0.00000 0.00357 0.00355 0.08080 Item Value Threshold Converged? Maximum Force 0.011224 0.000450 NO RMS Force 0.003089 0.000300 NO Maximum Displacement 0.113522 0.001800 NO RMS Displacement 0.033448 0.001200 NO Predicted change in Energy=-7.429308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348634 1.559556 0.009294 2 1 0 0.048106 2.010250 0.959842 3 6 0 -1.623606 0.542335 0.308488 4 1 0 -1.686694 0.388065 1.395751 5 1 0 -1.845524 1.559760 -0.038521 6 6 0 -1.582145 -0.573281 -0.488559 7 1 0 -1.834450 -1.567802 -0.091458 8 1 0 -1.529332 -0.511395 -1.581065 9 6 0 0.337697 -1.512909 0.280687 10 1 0 -0.170092 -1.523898 1.250874 11 6 0 1.429318 0.673212 -0.108630 12 1 0 2.363488 1.131489 -0.495535 13 6 0 1.435050 -0.682226 0.043403 14 1 0 2.394049 -1.203263 -0.155661 15 1 0 0.101449 2.099748 -0.918339 16 1 0 0.223557 -2.390326 -0.370848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094067 0.000000 3 C 2.239193 2.318115 0.000000 4 H 2.727126 2.414753 1.099964 0.000000 5 H 2.194679 2.187580 1.097641 1.858825 0.000000 6 C 2.919719 3.380860 1.371715 2.117957 2.195852 7 H 3.815281 4.177523 2.158029 2.461511 3.128029 8 H 3.216339 3.911932 2.165559 3.113716 2.601750 9 C 3.084447 3.599689 2.841040 2.992529 3.782809 10 H 3.364266 3.552817 2.696314 2.444723 3.738790 11 C 1.402636 2.199328 3.084065 3.471887 3.393446 12 H 2.120785 2.872513 4.109801 4.531403 4.255357 13 C 2.491395 3.164317 3.305329 3.566463 3.974341 14 H 3.441526 4.132125 4.405008 4.646683 5.061817 15 H 1.101549 1.881068 2.628013 3.388558 2.203718 16 H 3.970103 4.600715 3.531856 3.806493 4.471545 6 7 8 9 10 6 C 0.000000 7 H 1.100190 0.000000 8 H 1.095531 1.851492 0.000000 9 C 2.271658 2.204479 2.820451 0.000000 10 H 2.433760 2.138660 3.300389 1.095095 0.000000 11 C 3.281310 3.959118 3.510693 2.474334 3.038693 12 H 4.298175 5.007208 4.362510 3.420408 4.064487 13 C 3.065668 3.389995 3.384619 1.396610 2.177815 14 H 4.039531 4.244669 4.231238 2.124820 2.942102 15 H 3.188147 4.228753 3.149082 3.813760 4.232024 16 H 2.564384 2.233831 2.840356 1.098811 1.880329 11 12 13 14 15 11 C 0.000000 12 H 1.110129 0.000000 13 C 1.363950 2.107609 0.000000 14 H 2.110468 2.359559 1.109407 0.000000 15 H 2.110419 2.496620 3.231536 4.092380 0.000000 16 H 3.302708 4.122867 2.134695 2.483235 4.524977 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 0.363542 1.554720 0.014729 2 1 0 0.069211 2.002284 0.968689 3 6 0 -1.619891 0.558097 0.309211 4 1 0 -1.683578 0.397097 1.395463 5 1 0 -1.830520 1.580352 -0.030561 6 6 0 -1.592057 -0.552422 -0.495511 7 1 0 -1.855305 -1.546694 -0.104945 8 1 0 -1.539709 -0.483644 -1.587627 9 6 0 0.317725 -1.519210 0.265071 10 1 0 -0.189118 -1.531051 1.235742 11 6 0 1.433882 0.656902 -0.110508 12 1 0 2.372822 1.107109 -0.495335 13 6 0 1.424261 -0.699525 0.032225 14 1 0 2.377018 -1.230119 -0.171507 15 1 0 0.121563 2.104061 -0.908894 16 1 0 0.192851 -2.390769 -0.392331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4643803 3.3560815 2.1314640 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 121.8727484789 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= 0.697D+00 DiagD=T ESCF= 10.623245 Diff= 0.629D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 5.297974 Diff=-0.533D+01 RMSDP= 0.597D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.931532 Diff=-0.366D+00 RMSDP= 0.272D-02. It= 4 PL= 0.169D-02 DiagD=F ESCF= 4.880109 Diff=-0.514D-01 RMSDP= 0.527D-03. It= 5 PL= 0.767D-03 DiagD=F ESCF= 4.892462 Diff= 0.124D-01 RMSDP= 0.379D-03. It= 6 PL= 0.405D-03 DiagD=F ESCF= 4.891775 Diff=-0.687D-03 RMSDP= 0.566D-03. It= 7 PL= 0.269D-03 DiagD=F ESCF= 4.890687 Diff=-0.109D-02 RMSDP= 0.183D-03. It= 8 PL= 0.206D-03 DiagD=F ESCF= 4.890935 Diff= 0.248D-03 RMSDP= 0.150D-03. 3-point extrapolation. It= 9 PL= 0.167D-03 DiagD=F ESCF= 4.890833 Diff=-0.102D-03 RMSDP= 0.632D-03. It= 10 PL= 0.917D-03 DiagD=F ESCF= 4.890814 Diff=-0.188D-04 RMSDP= 0.158D-03. It= 11 PL= 0.179D-03 DiagD=F ESCF= 4.890857 Diff= 0.430D-04 RMSDP= 0.129D-03. It= 12 PL= 0.144D-03 DiagD=F ESCF= 4.890781 Diff=-0.766D-04 RMSDP= 0.541D-03. It= 13 PL= 0.148D-04 DiagD=F ESCF= 4.890032 Diff=-0.748D-03 RMSDP= 0.930D-05. It= 14 PL= 0.704D-05 DiagD=F ESCF= 4.890625 Diff= 0.593D-03 RMSDP= 0.719D-05. It= 15 PL= 0.470D-05 DiagD=F ESCF= 4.890625 Diff=-0.244D-06 RMSDP= 0.119D-04. It= 16 PL= 0.465D-05 DiagD=F ESCF= 4.890624 Diff=-0.468D-06 RMSDP= 0.341D-05. It= 17 PL= 0.356D-05 DiagD=F ESCF= 4.890624 Diff= 0.139D-06 RMSDP= 0.279D-05. 3-point extrapolation. It= 18 PL= 0.297D-05 DiagD=F ESCF= 4.890624 Diff=-0.357D-07 RMSDP= 0.125D-04. It= 19 PL= 0.172D-04 DiagD=F ESCF= 4.890624 Diff=-0.593D-08 RMSDP= 0.293D-05. It= 20 PL= 0.318D-05 DiagD=F ESCF= 4.890624 Diff= 0.137D-07 RMSDP= 0.240D-05. It= 21 PL= 0.261D-05 DiagD=F ESCF= 4.890624 Diff=-0.264D-07 RMSDP= 0.106D-04. It= 22 PL= 0.343D-06 DiagD=F ESCF= 4.890624 Diff=-0.283D-06 RMSDP= 0.946D-07. It= 23 PL= 0.134D-06 DiagD=F ESCF= 4.890624 Diff= 0.229D-06 RMSDP= 0.621D-07. Energy= 0.179730651502 NIter= 24. Dipole moment= -0.159731 0.023177 -0.015154 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008671156 -0.009305014 0.004844960 2 1 -0.000944009 -0.004485738 0.002018007 3 6 0.015861863 0.004234945 -0.007105856 4 1 0.000760281 0.003606623 0.000923496 5 1 -0.009233679 -0.003154691 -0.003755723 6 6 0.015645467 -0.007361644 0.007573956 7 1 -0.008317275 0.000912935 -0.002184148 8 1 0.001882197 0.000983960 -0.000016193 9 6 -0.008987929 0.008672089 -0.004619407 10 1 -0.003095932 0.003218136 -0.001325852 11 6 -0.000065502 0.007104984 0.004962427 12 1 -0.002233902 -0.002068439 -0.008289032 13 6 0.000829584 -0.006258809 0.005426510 14 1 -0.001726163 0.000241446 -0.008870053 15 1 0.003821067 0.009572765 0.003884300 16 1 0.004475087 -0.005913547 0.006532607 ------------------------------------------------------------------- Cartesian Forces: Max 0.015861863 RMS 0.006143901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009115151 RMS 0.002869262 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.04475 0.00277 0.00386 0.01366 0.01804 Eigenvalues --- 0.02127 0.02193 0.03709 0.03939 0.04415 Eigenvalues --- 0.05092 0.05206 0.05671 0.06106 0.06844 Eigenvalues --- 0.07102 0.07840 0.08540 0.08856 0.09555 Eigenvalues --- 0.10055 0.10786 0.11276 0.15874 0.15938 Eigenvalues --- 0.18972 0.19769 0.22037 0.32629 0.32651 Eigenvalues --- 0.33605 0.33607 0.33626 0.33626 0.33670 Eigenvalues --- 0.33671 0.33841 0.33845 0.36822 0.37180 Eigenvalues --- 0.38492 0.557331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01032 0.46446 -0.05502 -0.00503 -0.00183 R6 R7 R8 R9 R10 1 -0.00681 -0.09570 -0.00418 -0.00542 0.48002 R11 R12 R13 R14 R15 1 -0.01116 -0.05633 -0.00522 0.00158 0.03007 R16 A1 A2 A3 A4 1 0.00096 -0.12753 0.04128 0.00472 -0.00063 A5 A6 A7 A8 A9 1 0.00029 0.00947 -0.02261 -0.07050 -0.00473 A10 A11 A12 A13 A14 1 -0.01266 0.00378 0.03539 -0.00395 0.04018 A15 A16 A17 A18 A19 1 -0.04423 -0.01195 -0.07657 0.00995 -0.11091 A20 A21 A22 A23 A24 1 0.00086 -0.02264 0.06237 0.00054 -0.01348 A25 A26 A27 A28 A29 1 -0.00003 0.02005 -0.02392 0.02308 -0.00012 A30 D1 D2 D3 D4 1 -0.02833 0.03582 0.01675 0.04528 0.02864 D5 D6 D7 D8 D9 1 0.00957 0.03810 0.03965 0.02058 0.04911 D10 D11 D12 D13 D14 1 -0.27874 -0.24224 -0.13415 -0.09765 -0.14026 D15 D16 D17 D18 D19 1 -0.10375 -0.18097 -0.06429 -0.06558 -0.15131 D20 D21 D22 D23 D24 1 -0.03463 -0.03592 -0.26550 -0.14882 -0.15011 D25 D26 D27 D28 D29 1 -0.03067 -0.05382 -0.02844 -0.03762 -0.06077 D30 D31 D32 D33 D34 1 -0.03539 -0.00430 -0.02745 -0.00207 0.04307 D35 D36 D37 D38 D39 1 0.09631 0.15325 0.20649 0.00833 0.06157 D40 D41 D42 D43 1 0.00795 -0.04400 0.04330 -0.00865 RFO step: Lambda0=5.263933205D-04 Lambda=-2.40568280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.03393578 RMS(Int)= 0.00065924 Iteration 2 RMS(Cart)= 0.00073982 RMS(Int)= 0.00016574 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06749 0.00016 0.00000 0.00065 0.00065 2.06813 R2 4.23146 -0.00896 0.00000 -0.04551 -0.04556 4.18591 R3 2.65060 -0.00204 0.00000 -0.00777 -0.00774 2.64286 R4 2.08163 0.00057 0.00000 0.00287 0.00287 2.08449 R5 2.07863 0.00036 0.00000 0.00127 0.00127 2.07990 R6 2.07424 0.00013 0.00000 0.00036 0.00036 2.07460 R7 2.59217 -0.00115 0.00000 0.00105 0.00107 2.59324 R8 2.07906 0.00029 0.00000 0.00141 0.00141 2.08047 R9 2.07025 0.00016 0.00000 0.00003 0.00003 2.07028 R10 4.29281 -0.00912 0.00000 -0.04985 -0.04993 4.24288 R11 2.06943 0.00023 0.00000 0.00109 0.00109 2.07052 R12 2.63921 -0.00203 0.00000 -0.00837 -0.00830 2.63091 R13 2.07645 0.00038 0.00000 0.00199 0.00199 2.07844 R14 2.09784 0.00016 0.00000 0.00062 0.00062 2.09846 R15 2.57749 0.00340 0.00000 0.00970 0.00979 2.58728 R16 2.09647 -0.00001 0.00000 -0.00012 -0.00012 2.09635 A1 1.39906 0.00082 0.00000 0.00321 0.00348 1.40254 A2 2.14718 0.00121 0.00000 0.01163 0.01156 2.15874 A3 2.05782 -0.00089 0.00000 -0.00961 -0.00977 2.04805 A4 1.98535 -0.00160 0.00000 -0.01192 -0.01238 1.97297 A5 1.70889 0.00323 0.00000 0.02604 0.02621 1.73509 A6 1.99542 -0.00132 0.00000 -0.00930 -0.00910 1.98632 A7 1.81966 -0.00134 0.00000 -0.01725 -0.01732 1.80234 A8 1.28153 0.00173 0.00000 0.02109 0.02135 1.30288 A9 1.83921 0.00269 0.00000 0.02052 0.02039 1.85960 A10 2.01628 0.00012 0.00000 0.00128 0.00134 2.01762 A11 2.05107 -0.00095 0.00000 -0.00660 -0.00644 2.04463 A12 2.18496 0.00001 0.00000 -0.00126 -0.00185 2.18311 A13 2.11592 -0.00052 0.00000 -0.00671 -0.00689 2.10904 A14 2.13527 -0.00014 0.00000 0.00201 0.00200 2.13727 A15 1.73675 0.00039 0.00000 0.00156 0.00146 1.73820 A16 2.00651 -0.00006 0.00000 -0.00093 -0.00106 2.00546 A17 1.26368 0.00214 0.00000 0.02186 0.02216 1.28584 A18 1.89686 0.00042 0.00000 -0.00089 -0.00099 1.89587 A19 1.48296 0.00025 0.00000 -0.00019 0.00003 1.48298 A20 1.93958 -0.00135 0.00000 -0.01473 -0.01524 1.92435 A21 1.61252 0.00336 0.00000 0.02937 0.02961 1.64213 A22 2.11861 0.00027 0.00000 0.00600 0.00598 2.12460 A23 2.05911 -0.00077 0.00000 -0.00810 -0.00824 2.05086 A24 2.04409 -0.00035 0.00000 -0.00345 -0.00333 2.04076 A25 2.00070 0.00019 0.00000 0.00007 0.00021 2.00091 A26 2.24188 0.00012 0.00000 0.00296 0.00252 2.24441 A27 2.03258 -0.00051 0.00000 -0.00519 -0.00504 2.02754 A28 2.22271 -0.00029 0.00000 -0.00103 -0.00138 2.22133 A29 2.01567 0.00053 0.00000 0.00300 0.00315 2.01882 A30 2.03796 -0.00031 0.00000 -0.00304 -0.00289 2.03507 D1 -0.62454 0.00200 0.00000 0.03563 0.03564 -0.58890 D2 1.34497 0.00268 0.00000 0.04388 0.04371 1.38868 D3 -2.79493 0.00244 0.00000 0.04178 0.04191 -2.75301 D4 1.50250 0.00355 0.00000 0.04886 0.04879 1.55129 D5 -2.81118 0.00422 0.00000 0.05711 0.05686 -2.75432 D6 -0.66789 0.00399 0.00000 0.05501 0.05507 -0.61282 D7 -2.66820 0.00325 0.00000 0.04840 0.04832 -2.61988 D8 -0.69869 0.00393 0.00000 0.05665 0.05639 -0.64230 D9 1.44459 0.00369 0.00000 0.05456 0.05460 1.49919 D10 -1.75120 -0.00403 0.00000 -0.06322 -0.06336 -1.81456 D11 1.53239 -0.00226 0.00000 -0.04372 -0.04386 1.48853 D12 2.89779 -0.00457 0.00000 -0.06487 -0.06483 2.83295 D13 -0.10181 -0.00281 0.00000 -0.04536 -0.04533 -0.14714 D14 0.95442 -0.00679 0.00000 -0.08419 -0.08417 0.87026 D15 -2.04517 -0.00503 0.00000 -0.06469 -0.06466 -2.10984 D16 2.25853 0.00309 0.00000 0.01974 0.01952 2.27806 D17 -1.13585 -0.00043 0.00000 -0.00788 -0.00804 -1.14390 D18 0.94757 0.00036 0.00000 -0.00666 -0.00704 0.94053 D19 0.24177 0.00339 0.00000 0.03052 0.03051 0.27228 D20 3.13057 -0.00013 0.00000 0.00290 0.00294 3.13352 D21 -1.06919 0.00066 0.00000 0.00412 0.00395 -1.06524 D22 -2.62270 0.00703 0.00000 0.05928 0.05922 -2.56348 D23 0.26610 0.00350 0.00000 0.03166 0.03166 0.29776 D24 2.34952 0.00430 0.00000 0.03289 0.03266 2.38218 D25 1.02958 -0.00046 0.00000 -0.01442 -0.01437 1.01521 D26 -1.09569 -0.00067 0.00000 -0.01883 -0.01882 -1.11451 D27 3.08704 -0.00149 0.00000 -0.02484 -0.02471 3.06233 D28 -1.06302 0.00016 0.00000 -0.00720 -0.00723 -1.07025 D29 3.09490 -0.00004 0.00000 -0.01161 -0.01169 3.08322 D30 0.99445 -0.00087 0.00000 -0.01762 -0.01758 0.97687 D31 -3.00226 -0.00020 0.00000 -0.01163 -0.01169 -3.01395 D32 1.15566 -0.00040 0.00000 -0.01604 -0.01615 1.13951 D33 -0.94480 -0.00123 0.00000 -0.02204 -0.02204 -0.96683 D34 0.43936 0.00343 0.00000 0.04789 0.04782 0.48718 D35 -2.57172 0.00414 0.00000 0.05824 0.05821 -2.51352 D36 -1.25739 0.00389 0.00000 0.05511 0.05520 -1.20219 D37 2.01472 0.00460 0.00000 0.06546 0.06558 2.08030 D38 2.26094 0.00656 0.00000 0.07330 0.07320 2.33414 D39 -0.75014 0.00728 0.00000 0.08366 0.08359 -0.66656 D40 0.06856 -0.00072 0.00000 -0.00631 -0.00628 0.06228 D41 3.07820 -0.00139 0.00000 -0.01638 -0.01636 3.06184 D42 -2.92884 0.00102 0.00000 0.01313 0.01310 -2.91574 D43 0.08080 0.00035 0.00000 0.00305 0.00303 0.08382 Item Value Threshold Converged? Maximum Force 0.009115 0.000450 NO RMS Force 0.002869 0.000300 NO Maximum Displacement 0.112336 0.001800 NO RMS Displacement 0.034085 0.001200 NO Predicted change in Energy=-7.408266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345833 1.565090 0.039953 2 1 0 0.038738 1.986016 1.002369 3 6 0 -1.603771 0.542959 0.286721 4 1 0 -1.675664 0.395481 1.375060 5 1 0 -1.847683 1.551274 -0.072498 6 6 0 -1.556472 -0.583214 -0.496005 7 1 0 -1.841429 -1.565703 -0.089094 8 1 0 -1.492139 -0.537470 -1.588702 9 6 0 0.329421 -1.509782 0.295180 10 1 0 -0.183026 -1.493119 1.263488 11 6 0 1.414637 0.676042 -0.112249 12 1 0 2.335333 1.127470 -0.538450 13 6 0 1.419646 -0.685726 0.029458 14 1 0 2.367795 -1.207109 -0.215107 15 1 0 0.126239 2.156461 -0.864931 16 1 0 0.232049 -2.419355 -0.315472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094409 0.000000 3 C 2.215086 2.300522 0.000000 4 H 2.690158 2.368095 1.100636 0.000000 5 H 2.196440 2.214255 1.097831 1.860342 0.000000 6 C 2.919114 3.375020 1.372283 2.114932 2.195496 7 H 3.821339 4.164256 2.155034 2.453053 3.117028 8 H 3.232866 3.927496 2.167257 3.112550 2.605406 9 C 3.085489 3.578438 2.819760 2.969265 3.774259 10 H 3.336072 3.495961 2.667996 2.409819 3.718101 11 C 1.398540 2.202613 3.047569 3.441041 3.377920 12 H 2.117585 2.895785 4.066829 4.503934 4.230170 13 C 2.493863 3.160960 3.273668 3.544094 3.961061 14 H 3.440707 4.135553 4.368971 4.631035 5.039768 15 H 1.103066 1.877103 2.631089 3.371271 2.211463 16 H 4.001884 4.602323 3.536690 3.797443 4.488900 6 7 8 9 10 6 C 0.000000 7 H 1.100937 0.000000 8 H 1.095545 1.851510 0.000000 9 C 2.245238 2.205308 2.795082 0.000000 10 H 2.410414 2.141272 3.280554 1.095674 0.000000 11 C 3.249689 3.953217 3.478775 2.474170 3.024969 12 H 4.251398 4.990034 4.304021 3.416682 4.056673 13 C 3.023888 3.379797 3.334504 1.392217 2.177906 14 H 3.983468 4.226350 4.151418 2.122963 2.962218 15 H 3.236269 4.281138 3.224943 3.850776 4.236183 16 H 2.569594 2.253726 2.852267 1.099864 1.877050 11 12 13 14 15 11 C 0.000000 12 H 1.110457 0.000000 13 C 1.369130 2.109189 0.000000 14 H 2.113136 2.357087 1.109341 0.000000 15 H 2.101937 2.458761 3.248208 4.093952 0.000000 16 H 3.319834 4.129587 2.129516 2.457850 4.609902 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 0.378985 1.555989 0.038802 2 1 0 0.082629 1.981608 1.002521 3 6 0 -1.593794 0.579144 0.284814 4 1 0 -1.668205 0.430703 1.372853 5 1 0 -1.814348 1.593774 -0.071717 6 6 0 -1.573514 -0.545891 -0.500709 7 1 0 -1.881040 -1.522446 -0.095949 8 1 0 -1.509046 -0.498968 -1.593348 9 6 0 0.290845 -1.518277 0.286515 10 1 0 -0.220259 -1.492021 1.255320 11 6 0 1.426566 0.642558 -0.116534 12 1 0 2.357214 1.073372 -0.542453 13 6 0 1.399830 -0.719300 0.021835 14 1 0 2.335314 -1.262118 -0.224856 15 1 0 0.172529 2.154568 -0.864434 16 1 0 0.171706 -2.423814 -0.326275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4413484 3.4274385 2.1558504 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 122.1975166380 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= 10.422033 Diff= 0.609D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 5.093706 Diff=-0.533D+01 RMSDP= 0.595D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.728519 Diff=-0.365D+00 RMSDP= 0.264D-02. It= 4 PL= 0.161D-02 DiagD=F ESCF= 4.678683 Diff=-0.498D-01 RMSDP= 0.388D-03. It= 5 PL= 0.721D-03 DiagD=F ESCF= 4.691326 Diff= 0.126D-01 RMSDP= 0.242D-03. It= 6 PL= 0.340D-03 DiagD=F ESCF= 4.691025 Diff=-0.301D-03 RMSDP= 0.318D-03. It= 7 PL= 0.158D-03 DiagD=F ESCF= 4.690665 Diff=-0.360D-03 RMSDP= 0.999D-04. It= 8 PL= 0.118D-03 DiagD=F ESCF= 4.690750 Diff= 0.845D-04 RMSDP= 0.806D-04. 3-point extrapolation. It= 9 PL= 0.931D-04 DiagD=F ESCF= 4.690720 Diff=-0.300D-04 RMSDP= 0.293D-03. It= 10 PL= 0.452D-03 DiagD=F ESCF= 4.690713 Diff=-0.707D-05 RMSDP= 0.863D-04. It= 11 PL= 0.101D-03 DiagD=F ESCF= 4.690729 Diff= 0.157D-04 RMSDP= 0.700D-04. It= 12 PL= 0.796D-04 DiagD=F ESCF= 4.690706 Diff=-0.227D-04 RMSDP= 0.265D-03. It= 13 PL= 0.108D-04 DiagD=F ESCF= 4.690521 Diff=-0.184D-03 RMSDP= 0.812D-05. It= 14 PL= 0.553D-05 DiagD=F ESCF= 4.690662 Diff= 0.141D-03 RMSDP= 0.644D-05. It= 15 PL= 0.369D-05 DiagD=F ESCF= 4.690662 Diff=-0.196D-06 RMSDP= 0.142D-04. It= 16 PL= 0.354D-05 DiagD=F ESCF= 4.690661 Diff=-0.607D-06 RMSDP= 0.247D-05. It= 17 PL= 0.257D-05 DiagD=F ESCF= 4.690662 Diff= 0.304D-06 RMSDP= 0.201D-05. 3-point extrapolation. It= 18 PL= 0.207D-05 DiagD=F ESCF= 4.690662 Diff=-0.186D-07 RMSDP= 0.793D-05. It= 19 PL= 0.108D-04 DiagD=F ESCF= 4.690662 Diff=-0.378D-08 RMSDP= 0.213D-05. It= 20 PL= 0.222D-05 DiagD=F ESCF= 4.690662 Diff= 0.852D-08 RMSDP= 0.173D-05. It= 21 PL= 0.178D-05 DiagD=F ESCF= 4.690662 Diff=-0.139D-07 RMSDP= 0.690D-05. It= 22 PL= 0.185D-06 DiagD=F ESCF= 4.690661 Diff=-0.123D-06 RMSDP= 0.133D-06. It= 23 PL= 0.756D-07 DiagD=F ESCF= 4.690662 Diff= 0.963D-07 RMSDP= 0.107D-06. It= 24 PL= 0.777D-07 DiagD=F ESCF= 4.690662 Diff=-0.696D-10 RMSDP= 0.216D-06. It= 25 PL= 0.738D-07 DiagD=F ESCF= 4.690662 Diff=-0.130D-09 RMSDP= 0.468D-07. Energy= 0.172382012285 NIter= 26. Dipole moment= -0.177453 0.021355 -0.015990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009351421 -0.007879215 0.004275875 2 1 -0.000317324 -0.004441626 0.002132402 3 6 0.014510613 0.006358597 -0.005760765 4 1 0.000294747 0.003908867 0.000824456 5 1 -0.008450309 -0.003086525 -0.003855734 6 6 0.014387216 -0.009558546 0.006378868 7 1 -0.007653757 0.000786647 -0.002546790 8 1 0.001943303 0.001105434 0.000027437 9 6 -0.009871521 0.006507583 -0.004180241 10 1 -0.002414032 0.002929499 -0.000975899 11 6 0.001818095 0.002678402 0.004068390 12 1 -0.002406803 -0.002104597 -0.007546401 13 6 0.002809641 -0.001599900 0.004162017 14 1 -0.001939439 0.000514239 -0.008180669 15 1 0.002991202 0.008875967 0.004672120 16 1 0.003649790 -0.004994826 0.006504933 ------------------------------------------------------------------- Cartesian Forces: Max 0.014510613 RMS 0.005689255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008364941 RMS 0.002667819 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.04368 0.00265 0.00386 0.01369 0.01836 Eigenvalues --- 0.02128 0.02194 0.03761 0.03944 0.04450 Eigenvalues --- 0.05060 0.05227 0.05750 0.06173 0.06958 Eigenvalues --- 0.07120 0.07783 0.08536 0.08773 0.09444 Eigenvalues --- 0.10005 0.10774 0.11285 0.15841 0.15923 Eigenvalues --- 0.18903 0.19821 0.22033 0.32629 0.32651 Eigenvalues --- 0.33605 0.33608 0.33626 0.33627 0.33670 Eigenvalues --- 0.33671 0.33841 0.33845 0.36795 0.37158 Eigenvalues --- 0.38623 0.557951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01052 0.48263 -0.05223 -0.00612 -0.00222 R6 R7 R8 R9 R10 1 -0.00682 -0.09635 -0.00465 -0.00541 0.50233 R11 R12 R13 R14 R15 1 -0.01156 -0.05267 -0.00604 0.00135 0.02625 R16 A1 A2 A3 A4 1 0.00096 -0.12956 0.03741 0.00982 0.00329 A5 A6 A7 A8 A9 1 -0.00947 0.01410 -0.01545 -0.08017 -0.01395 A10 A11 A12 A13 A14 1 -0.01337 0.00675 0.03928 0.00120 0.04001 A15 A16 A17 A18 A19 1 -0.04639 -0.01130 -0.08644 0.01119 -0.11139 A20 A21 A22 A23 A24 1 0.00642 -0.03466 0.06037 0.00498 -0.01095 A25 A26 A27 A28 A29 1 0.00044 0.01819 -0.02222 0.02346 -0.00102 A30 D1 D2 D3 D4 1 -0.02783 0.01930 -0.00274 0.02629 0.00892 D5 D6 D7 D8 D9 1 -0.01312 0.01592 0.02134 -0.00070 0.02833 D10 D11 D12 D13 D14 1 -0.25769 -0.22750 -0.11038 -0.08019 -0.10958 D15 D16 D17 D18 D19 1 -0.07939 -0.19031 -0.06150 -0.06304 -0.16487 D20 D21 D22 D23 D24 1 -0.03606 -0.03760 -0.29086 -0.16204 -0.16358 D25 D26 D27 D28 D29 1 -0.02217 -0.04544 -0.01891 -0.03214 -0.05541 D30 D31 D32 D33 D34 1 -0.02887 0.00339 -0.01988 0.00665 0.02556 D35 D36 D37 D38 D39 1 0.07542 0.13443 0.18429 -0.01912 0.03074 D40 D41 D42 D43 1 0.01033 -0.03801 0.03909 -0.00926 RFO step: Lambda0=1.351045349D-03 Lambda=-2.20022409D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.03472783 RMS(Int)= 0.00068060 Iteration 2 RMS(Cart)= 0.00080423 RMS(Int)= 0.00017785 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06813 0.00026 0.00000 0.00048 0.00048 2.06861 R2 4.18591 -0.00836 0.00000 -0.02098 -0.02103 4.16488 R3 2.64286 0.00009 0.00000 -0.00546 -0.00544 2.63741 R4 2.08449 0.00033 0.00000 0.00196 0.00196 2.08645 R5 2.07990 0.00027 0.00000 0.00108 0.00108 2.08098 R6 2.07460 0.00030 0.00000 0.00072 0.00072 2.07532 R7 2.59324 0.00135 0.00000 0.00230 0.00231 2.59555 R8 2.08047 0.00034 0.00000 0.00131 0.00131 2.08178 R9 2.07028 0.00013 0.00000 -0.00034 -0.00034 2.06994 R10 4.24288 -0.00828 0.00000 -0.01461 -0.01468 4.22821 R11 2.07052 0.00031 0.00000 0.00069 0.00069 2.07121 R12 2.63091 0.00048 0.00000 -0.00497 -0.00489 2.62601 R13 2.07844 0.00020 0.00000 0.00104 0.00104 2.07948 R14 2.09846 0.00005 0.00000 0.00041 0.00041 2.09887 R15 2.58728 0.00008 0.00000 0.00526 0.00534 2.59262 R16 2.09635 -0.00010 0.00000 -0.00036 -0.00036 2.09599 A1 1.40254 0.00113 0.00000 0.00011 0.00044 1.40298 A2 2.15874 0.00094 0.00000 0.01213 0.01203 2.17077 A3 2.04805 -0.00094 0.00000 -0.00936 -0.00944 2.03861 A4 1.97297 -0.00136 0.00000 -0.01060 -0.01115 1.96182 A5 1.73509 0.00250 0.00000 0.02046 0.02063 1.75572 A6 1.98632 -0.00098 0.00000 -0.00697 -0.00674 1.97958 A7 1.80234 -0.00117 0.00000 -0.01769 -0.01770 1.78464 A8 1.30288 0.00187 0.00000 0.01722 0.01749 1.32038 A9 1.85960 0.00220 0.00000 0.01939 0.01907 1.87867 A10 2.01762 0.00005 0.00000 -0.00049 -0.00043 2.01719 A11 2.04463 -0.00085 0.00000 -0.00592 -0.00570 2.03893 A12 2.18311 -0.00005 0.00000 0.00075 0.00026 2.18337 A13 2.10904 -0.00048 0.00000 -0.00501 -0.00506 2.10398 A14 2.13727 -0.00011 0.00000 0.00335 0.00336 2.14063 A15 1.73820 0.00027 0.00000 -0.00086 -0.00104 1.73716 A16 2.00546 -0.00014 0.00000 -0.00235 -0.00242 2.00304 A17 1.28584 0.00222 0.00000 0.01754 0.01783 1.30367 A18 1.89587 0.00026 0.00000 -0.00232 -0.00239 1.89348 A19 1.48298 0.00091 0.00000 -0.00098 -0.00073 1.48226 A20 1.92435 -0.00152 0.00000 -0.01686 -0.01737 1.90698 A21 1.64213 0.00270 0.00000 0.02244 0.02266 1.66480 A22 2.12460 0.00004 0.00000 0.00861 0.00857 2.13316 A23 2.05086 -0.00079 0.00000 -0.00822 -0.00829 2.04258 A24 2.04076 -0.00008 0.00000 -0.00229 -0.00210 2.03866 A25 2.00091 0.00023 0.00000 0.00115 0.00135 2.00226 A26 2.24441 0.00024 0.00000 0.00377 0.00323 2.24764 A27 2.02754 -0.00067 0.00000 -0.00720 -0.00698 2.02056 A28 2.22133 -0.00020 0.00000 -0.00057 -0.00102 2.22031 A29 2.01882 0.00058 0.00000 0.00464 0.00484 2.02366 A30 2.03507 -0.00045 0.00000 -0.00533 -0.00513 2.02994 D1 -0.58890 0.00231 0.00000 0.04101 0.04097 -0.54793 D2 1.38868 0.00285 0.00000 0.04638 0.04620 1.43488 D3 -2.75301 0.00283 0.00000 0.04758 0.04764 -2.70537 D4 1.55129 0.00369 0.00000 0.05351 0.05344 1.60472 D5 -2.75432 0.00423 0.00000 0.05888 0.05867 -2.69565 D6 -0.61282 0.00421 0.00000 0.06008 0.06011 -0.55271 D7 -2.61988 0.00342 0.00000 0.05274 0.05267 -2.56721 D8 -0.64230 0.00396 0.00000 0.05811 0.05790 -0.58440 D9 1.49919 0.00394 0.00000 0.05931 0.05934 1.55853 D10 -1.81456 -0.00355 0.00000 -0.07244 -0.07261 -1.88717 D11 1.48853 -0.00196 0.00000 -0.05403 -0.05419 1.43434 D12 2.83295 -0.00451 0.00000 -0.07090 -0.07090 2.76206 D13 -0.14714 -0.00291 0.00000 -0.05249 -0.05248 -0.19961 D14 0.87026 -0.00616 0.00000 -0.08544 -0.08542 0.78484 D15 -2.10984 -0.00457 0.00000 -0.06702 -0.06700 -2.17683 D16 2.27806 0.00276 0.00000 0.00623 0.00602 2.28408 D17 -1.14390 -0.00047 0.00000 -0.01166 -0.01181 -1.15570 D18 0.94053 0.00003 0.00000 -0.01355 -0.01394 0.92659 D19 0.27228 0.00317 0.00000 0.01820 0.01821 0.29049 D20 3.13352 -0.00007 0.00000 0.00031 0.00038 3.13390 D21 -1.06524 0.00044 0.00000 -0.00158 -0.00175 -1.06700 D22 -2.56348 0.00654 0.00000 0.04072 0.04066 -2.52282 D23 0.29776 0.00330 0.00000 0.02283 0.02283 0.32059 D24 2.38218 0.00381 0.00000 0.02094 0.02070 2.40288 D25 1.01521 -0.00054 0.00000 -0.01417 -0.01408 1.00113 D26 -1.11451 -0.00074 0.00000 -0.02090 -0.02085 -1.13536 D27 3.06233 -0.00147 0.00000 -0.02386 -0.02373 3.03860 D28 -1.07025 -0.00004 0.00000 -0.00966 -0.00966 -1.07991 D29 3.08322 -0.00024 0.00000 -0.01639 -0.01644 3.06678 D30 0.97687 -0.00097 0.00000 -0.01935 -0.01931 0.95756 D31 -3.01395 -0.00039 0.00000 -0.01190 -0.01193 -3.02589 D32 1.13951 -0.00059 0.00000 -0.01863 -0.01871 1.12080 D33 -0.96683 -0.00132 0.00000 -0.02159 -0.02159 -0.98842 D34 0.48718 0.00360 0.00000 0.05119 0.05111 0.53829 D35 -2.51352 0.00427 0.00000 0.06262 0.06257 -2.45095 D36 -1.20219 0.00344 0.00000 0.05983 0.05994 -1.14225 D37 2.08030 0.00412 0.00000 0.07126 0.07140 2.15170 D38 2.33414 0.00594 0.00000 0.06713 0.06705 2.40119 D39 -0.66656 0.00662 0.00000 0.07857 0.07851 -0.58805 D40 0.06228 -0.00059 0.00000 -0.00603 -0.00603 0.05625 D41 3.06184 -0.00119 0.00000 -0.01685 -0.01683 3.04501 D42 -2.91574 0.00096 0.00000 0.01196 0.01189 -2.90385 D43 0.08382 0.00035 0.00000 0.00113 0.00110 0.08492 Item Value Threshold Converged? Maximum Force 0.008365 0.000450 NO RMS Force 0.002668 0.000300 NO Maximum Displacement 0.120156 0.001800 NO RMS Displacement 0.034847 0.001200 NO Predicted change in Energy=-6.458722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348303 1.569756 0.072264 2 1 0 0.032524 1.955729 1.046734 3 6 0 -1.593505 0.544765 0.262543 4 1 0 -1.678355 0.405186 1.351569 5 1 0 -1.849574 1.546183 -0.108479 6 6 0 -1.540882 -0.592512 -0.505803 7 1 0 -1.851228 -1.564197 -0.089748 8 1 0 -1.463555 -0.564679 -1.598082 9 6 0 0.328635 -1.507862 0.314757 10 1 0 -0.189018 -1.463100 1.279812 11 6 0 1.404533 0.677377 -0.117215 12 1 0 2.308877 1.120736 -0.585391 13 6 0 1.410055 -0.688151 0.015308 14 1 0 2.345369 -1.206769 -0.278691 15 1 0 0.153770 2.212054 -0.804465 16 1 0 0.243557 -2.445202 -0.255390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094662 0.000000 3 C 2.203958 2.291232 0.000000 4 H 2.664618 2.328994 1.101208 0.000000 5 H 2.205422 2.246005 1.098211 1.860895 0.000000 6 C 2.928922 3.373353 1.373508 2.112849 2.197083 7 H 3.832212 4.150902 2.153659 2.446579 3.110436 8 H 3.260168 3.947880 2.170179 3.112430 2.612214 9 C 3.087219 3.552455 2.812583 2.960193 3.775038 10 H 3.308338 3.433919 2.653100 2.390349 3.706829 11 C 1.395660 2.207119 3.024902 3.425729 3.368103 12 H 2.116124 2.922812 4.034763 4.490194 4.207275 13 C 2.495738 3.154606 3.256160 3.538256 3.953828 14 H 3.438101 4.136109 4.344598 4.631037 5.020485 15 H 1.104102 1.872789 2.640327 3.357072 2.222874 16 H 4.029668 4.594373 3.547246 3.794836 4.509316 6 7 8 9 10 6 C 0.000000 7 H 1.101629 0.000000 8 H 1.095367 1.850513 0.000000 9 C 2.237471 2.217792 2.785766 0.000000 10 H 2.402889 2.156121 3.273206 1.096038 0.000000 11 C 3.230958 3.952896 3.458554 2.473747 3.012097 12 H 4.214522 4.976042 4.254105 3.411913 4.049033 13 C 2.998121 3.378529 3.297863 1.389627 2.180952 14 H 3.941045 4.216026 4.081785 2.123688 2.986261 15 H 3.290386 4.334848 3.309957 3.888574 4.238923 16 H 2.584451 2.278537 2.872876 1.100415 1.873097 11 12 13 14 15 11 C 0.000000 12 H 1.110673 0.000000 13 C 1.371955 2.107319 0.000000 14 H 2.112168 2.347909 1.109149 0.000000 15 H 2.095700 2.425583 3.265191 4.094863 0.000000 16 H 3.334285 4.134049 2.126317 2.439646 4.690371 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 0.396304 1.557150 0.064961 2 1 0 0.095314 1.954717 1.039451 3 6 0 -1.578247 0.597713 0.260044 4 1 0 -1.665751 0.462474 1.349407 5 1 0 -1.801458 1.606622 -0.111906 6 6 0 -1.564942 -0.541696 -0.506828 7 1 0 -1.906760 -1.501946 -0.088896 8 1 0 -1.488689 -0.517893 -1.599278 9 6 0 0.274492 -1.517780 0.311719 10 1 0 -0.239650 -1.454516 1.277615 11 6 0 1.421859 0.629807 -0.125137 12 1 0 2.339638 1.042156 -0.595502 13 6 0 1.382096 -0.734971 0.009253 14 1 0 2.299074 -1.284867 -0.285667 15 1 0 0.221718 2.204422 -0.812308 16 1 0 0.157193 -2.452512 -0.256989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4154110 3.4664631 2.1686564 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 122.3222793604 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= 10.258242 Diff= 0.592D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 4.921931 Diff=-0.534D+01 RMSDP= 0.596D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.555873 Diff=-0.366D+00 RMSDP= 0.268D-02. It= 4 PL= 0.163D-02 DiagD=F ESCF= 4.505176 Diff=-0.507D-01 RMSDP= 0.471D-03. It= 5 PL= 0.752D-03 DiagD=F ESCF= 4.517650 Diff= 0.125D-01 RMSDP= 0.330D-03. It= 6 PL= 0.372D-03 DiagD=F ESCF= 4.517114 Diff=-0.536D-03 RMSDP= 0.477D-03. It= 7 PL= 0.220D-03 DiagD=F ESCF= 4.516322 Diff=-0.792D-03 RMSDP= 0.155D-03. It= 8 PL= 0.165D-03 DiagD=F ESCF= 4.516497 Diff= 0.174D-03 RMSDP= 0.125D-03. 3-point extrapolation. It= 9 PL= 0.130D-03 DiagD=F ESCF= 4.516424 Diff=-0.725D-04 RMSDP= 0.474D-03. It= 10 PL= 0.657D-03 DiagD=F ESCF= 4.516408 Diff=-0.157D-04 RMSDP= 0.133D-03. It= 11 PL= 0.140D-03 DiagD=F ESCF= 4.516443 Diff= 0.351D-04 RMSDP= 0.108D-03. It= 12 PL= 0.110D-03 DiagD=F ESCF= 4.516390 Diff=-0.540D-04 RMSDP= 0.414D-03. It= 13 PL= 0.902D-05 DiagD=F ESCF= 4.515940 Diff=-0.450D-03 RMSDP= 0.785D-05. It= 14 PL= 0.453D-05 DiagD=F ESCF= 4.516289 Diff= 0.349D-03 RMSDP= 0.608D-05. It= 15 PL= 0.268D-05 DiagD=F ESCF= 4.516288 Diff=-0.176D-06 RMSDP= 0.106D-04. It= 16 PL= 0.319D-05 DiagD=F ESCF= 4.516288 Diff=-0.369D-06 RMSDP= 0.278D-05. It= 17 PL= 0.240D-05 DiagD=F ESCF= 4.516288 Diff= 0.124D-06 RMSDP= 0.224D-05. 3-point extrapolation. It= 18 PL= 0.197D-05 DiagD=F ESCF= 4.516288 Diff=-0.233D-07 RMSDP= 0.920D-05. It= 19 PL= 0.107D-04 DiagD=F ESCF= 4.516288 Diff=-0.444D-08 RMSDP= 0.237D-05. It= 20 PL= 0.212D-05 DiagD=F ESCF= 4.516288 Diff= 0.100D-07 RMSDP= 0.192D-05. It= 21 PL= 0.172D-05 DiagD=F ESCF= 4.516288 Diff=-0.171D-07 RMSDP= 0.779D-05. It= 22 PL= 0.182D-06 DiagD=F ESCF= 4.516288 Diff=-0.157D-06 RMSDP= 0.583D-07. It= 23 PL= 0.593D-07 DiagD=F ESCF= 4.516288 Diff= 0.125D-06 RMSDP= 0.439D-07. Energy= 0.165973784482 NIter= 24. Dipole moment= -0.194819 0.021014 -0.015931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005357049 -0.006795096 0.003147577 2 1 -0.000393205 -0.005120453 0.002060348 3 6 0.011013653 0.003591238 -0.006293930 4 1 -0.000041085 0.004069201 0.000711395 5 1 -0.006686358 -0.003192731 -0.004054901 6 6 0.011304152 -0.007054901 0.007170111 7 1 -0.005899036 0.000754703 -0.002497502 8 1 0.002063761 0.001368936 0.000012894 9 6 -0.006144838 0.005534232 -0.003592184 10 1 -0.002276064 0.003317058 -0.001221991 11 6 0.000810556 0.004828626 0.003306259 12 1 -0.002679407 -0.001850444 -0.007160028 13 6 0.001414180 -0.003779885 0.004484517 14 1 -0.002264078 0.000317391 -0.007619172 15 1 0.002248045 0.008211096 0.005275768 16 1 0.002886774 -0.004198970 0.006270839 ------------------------------------------------------------------- Cartesian Forces: Max 0.011304152 RMS 0.004820395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006767411 RMS 0.002429021 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.04454 0.00278 0.00505 0.01413 0.01882 Eigenvalues --- 0.02124 0.02195 0.03803 0.03955 0.04467 Eigenvalues --- 0.05024 0.05237 0.05836 0.06230 0.06986 Eigenvalues --- 0.07171 0.07749 0.08518 0.08709 0.09330 Eigenvalues --- 0.09964 0.10734 0.11292 0.15806 0.15911 Eigenvalues --- 0.18842 0.19887 0.22024 0.32629 0.32651 Eigenvalues --- 0.33605 0.33608 0.33626 0.33627 0.33670 Eigenvalues --- 0.33671 0.33841 0.33845 0.36776 0.37129 Eigenvalues --- 0.38719 0.558191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01046 0.47695 -0.05427 -0.00590 -0.00211 R6 R7 R8 R9 R10 1 -0.00700 -0.09766 -0.00466 -0.00528 0.49221 R11 R12 R13 R14 R15 1 -0.01145 -0.05468 -0.00585 0.00148 0.02833 R16 A1 A2 A3 A4 1 0.00096 -0.12733 0.03786 0.00915 -0.00001 A5 A6 A7 A8 A9 1 -0.00726 0.01521 -0.01783 -0.07749 -0.01287 A10 A11 A12 A13 A14 1 -0.01302 0.00701 0.04043 0.00207 0.03966 A15 A16 A17 A18 A19 1 -0.04588 -0.01053 -0.08380 0.01031 -0.10951 A20 A21 A22 A23 A24 1 0.00372 -0.03186 0.05959 0.00476 -0.00993 A25 A26 A27 A28 A29 1 0.00080 0.01685 -0.02186 0.02248 -0.00098 A30 D1 D2 D3 D4 1 -0.02729 0.02514 0.00519 0.03254 0.01753 D5 D6 D7 D8 D9 1 -0.00242 0.02493 0.03113 0.01118 0.03853 D10 D11 D12 D13 D14 1 -0.26724 -0.23525 -0.11965 -0.08767 -0.12015 D15 D16 D17 D18 D19 1 -0.08816 -0.18699 -0.06104 -0.06367 -0.15958 D20 D21 D22 D23 D24 1 -0.03362 -0.03625 -0.28219 -0.15623 -0.15886 D25 D26 D27 D28 D29 1 -0.02351 -0.04828 -0.02373 -0.03244 -0.05722 D30 D31 D32 D33 D34 1 -0.03267 0.00155 -0.02323 0.00132 0.03461 D35 D36 D37 D38 D39 1 0.08453 0.14443 0.19435 -0.00747 0.04245 D40 D41 D42 D43 1 0.00940 -0.03868 0.03967 -0.00841 RFO step: Lambda0=2.891414847D-04 Lambda=-1.99756397D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03548967 RMS(Int)= 0.00065293 Iteration 2 RMS(Cart)= 0.00078345 RMS(Int)= 0.00019352 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06861 0.00014 0.00000 0.00050 0.00050 2.06911 R2 4.16488 -0.00635 0.00000 -0.02912 -0.02919 4.13568 R3 2.63741 -0.00129 0.00000 -0.00702 -0.00700 2.63041 R4 2.08645 0.00019 0.00000 0.00173 0.00173 2.08818 R5 2.08098 0.00019 0.00000 0.00091 0.00091 2.08189 R6 2.07532 0.00002 0.00000 -0.00007 -0.00007 2.07525 R7 2.59555 -0.00096 0.00000 -0.00033 -0.00033 2.59522 R8 2.08178 0.00005 0.00000 0.00098 0.00098 2.08276 R9 2.06994 0.00017 0.00000 0.00031 0.00031 2.07025 R10 4.22821 -0.00677 0.00000 -0.04950 -0.04956 4.17864 R11 2.07121 0.00013 0.00000 0.00098 0.00098 2.07219 R12 2.62601 -0.00126 0.00000 -0.00748 -0.00738 2.61863 R13 2.07948 0.00010 0.00000 0.00130 0.00130 2.08079 R14 2.09887 0.00010 0.00000 0.00053 0.00053 2.09940 R15 2.59262 0.00179 0.00000 0.00811 0.00821 2.60083 R16 2.09599 -0.00004 0.00000 -0.00024 -0.00024 2.09574 A1 1.40298 0.00110 0.00000 0.00704 0.00732 1.41029 A2 2.17077 0.00074 0.00000 0.00897 0.00893 2.17969 A3 2.03861 -0.00092 0.00000 -0.00984 -0.00997 2.02864 A4 1.96182 -0.00148 0.00000 -0.01515 -0.01574 1.94609 A5 1.75572 0.00188 0.00000 0.01652 0.01675 1.77247 A6 1.97958 -0.00048 0.00000 -0.00283 -0.00258 1.97701 A7 1.78464 -0.00119 0.00000 -0.01829 -0.01835 1.76629 A8 1.32038 0.00156 0.00000 0.02005 0.02040 1.34078 A9 1.87867 0.00198 0.00000 0.01743 0.01716 1.89583 A10 2.01719 0.00008 0.00000 0.00087 0.00094 2.01813 A11 2.03893 -0.00069 0.00000 -0.00429 -0.00410 2.03482 A12 2.18337 -0.00014 0.00000 -0.00285 -0.00334 2.18003 A13 2.10398 -0.00053 0.00000 -0.00593 -0.00611 2.09786 A14 2.14063 -0.00005 0.00000 0.00029 0.00032 2.14095 A15 1.73716 0.00050 0.00000 0.00371 0.00352 1.74068 A16 2.00304 -0.00003 0.00000 0.00004 -0.00003 2.00301 A17 1.30367 0.00167 0.00000 0.02104 0.02140 1.32507 A18 1.89348 -0.00005 0.00000 -0.00500 -0.00510 1.88838 A19 1.48226 0.00076 0.00000 0.00623 0.00648 1.48873 A20 1.90698 -0.00163 0.00000 -0.01726 -0.01789 1.88909 A21 1.66480 0.00227 0.00000 0.02207 0.02234 1.68713 A22 2.13316 0.00006 0.00000 0.00353 0.00356 2.13673 A23 2.04258 -0.00070 0.00000 -0.00755 -0.00772 2.03486 A24 2.03866 0.00008 0.00000 -0.00031 -0.00014 2.03852 A25 2.00226 0.00004 0.00000 0.00082 0.00106 2.00332 A26 2.24764 0.00010 0.00000 0.00140 0.00087 2.24850 A27 2.02056 -0.00034 0.00000 -0.00387 -0.00364 2.01692 A28 2.22031 -0.00016 0.00000 -0.00175 -0.00219 2.21812 A29 2.02366 0.00022 0.00000 0.00252 0.00272 2.02638 A30 2.02994 -0.00013 0.00000 -0.00145 -0.00124 2.02870 D1 -0.54793 0.00253 0.00000 0.04531 0.04531 -0.50262 D2 1.43488 0.00302 0.00000 0.05210 0.05194 1.48682 D3 -2.70537 0.00301 0.00000 0.05164 0.05176 -2.65360 D4 1.60472 0.00365 0.00000 0.05669 0.05660 1.66132 D5 -2.69565 0.00415 0.00000 0.06347 0.06323 -2.63242 D6 -0.55271 0.00414 0.00000 0.06301 0.06305 -0.48966 D7 -2.56721 0.00351 0.00000 0.05610 0.05602 -2.51120 D8 -0.58440 0.00401 0.00000 0.06289 0.06265 -0.52176 D9 1.55853 0.00400 0.00000 0.06243 0.06247 1.62100 D10 -1.88717 -0.00380 0.00000 -0.06106 -0.06120 -1.94837 D11 1.43434 -0.00237 0.00000 -0.04910 -0.04923 1.38511 D12 2.76206 -0.00451 0.00000 -0.06349 -0.06338 2.69868 D13 -0.19961 -0.00307 0.00000 -0.05153 -0.05141 -0.25103 D14 0.78484 -0.00562 0.00000 -0.07270 -0.07265 0.71219 D15 -2.17683 -0.00418 0.00000 -0.06074 -0.06069 -2.23752 D16 2.28408 0.00208 0.00000 0.01477 0.01453 2.29860 D17 -1.15570 -0.00044 0.00000 -0.00821 -0.00838 -1.16408 D18 0.92659 -0.00012 0.00000 -0.01152 -0.01196 0.91463 D19 0.29049 0.00260 0.00000 0.02812 0.02812 0.31861 D20 3.13390 0.00008 0.00000 0.00515 0.00522 3.13911 D21 -1.06700 0.00039 0.00000 0.00184 0.00163 -1.06536 D22 -2.52282 0.00533 0.00000 0.05086 0.05077 -2.47205 D23 0.32059 0.00281 0.00000 0.02788 0.02787 0.34845 D24 2.40288 0.00312 0.00000 0.02457 0.02428 2.42716 D25 1.00113 -0.00087 0.00000 -0.01853 -0.01848 0.98265 D26 -1.13536 -0.00102 0.00000 -0.02250 -0.02246 -1.15783 D27 3.03860 -0.00165 0.00000 -0.02689 -0.02672 3.01188 D28 -1.07991 -0.00028 0.00000 -0.01238 -0.01247 -1.09237 D29 3.06678 -0.00043 0.00000 -0.01636 -0.01645 3.05033 D30 0.95756 -0.00105 0.00000 -0.02074 -0.02071 0.93685 D31 -3.02589 -0.00068 0.00000 -0.01853 -0.01861 -3.04450 D32 1.12080 -0.00083 0.00000 -0.02250 -0.02260 1.09821 D33 -0.98842 -0.00145 0.00000 -0.02689 -0.02685 -1.01527 D34 0.53829 0.00336 0.00000 0.05168 0.05160 0.58989 D35 -2.45095 0.00401 0.00000 0.05737 0.05735 -2.39360 D36 -1.14225 0.00348 0.00000 0.05399 0.05407 -1.08818 D37 2.15170 0.00412 0.00000 0.05967 0.05982 2.21151 D38 2.40119 0.00518 0.00000 0.06783 0.06770 2.46889 D39 -0.58805 0.00583 0.00000 0.07352 0.07345 -0.51460 D40 0.05625 -0.00060 0.00000 -0.00542 -0.00535 0.05090 D41 3.04501 -0.00122 0.00000 -0.01082 -0.01080 3.03422 D42 -2.90385 0.00082 0.00000 0.00624 0.00629 -2.89756 D43 0.08492 0.00020 0.00000 0.00083 0.00084 0.08576 Item Value Threshold Converged? Maximum Force 0.006767 0.000450 NO RMS Force 0.002429 0.000300 NO Maximum Displacement 0.119958 0.001800 NO RMS Displacement 0.035667 0.001200 NO Predicted change in Energy=-6.338181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349039 1.574180 0.103947 2 1 0 0.031190 1.926245 1.090805 3 6 0 -1.577264 0.544279 0.239001 4 1 0 -1.675023 0.415277 1.328734 5 1 0 -1.849702 1.535085 -0.148390 6 6 0 -1.514606 -0.603405 -0.512624 7 1 0 -1.855629 -1.562362 -0.089729 8 1 0 -1.419451 -0.591085 -1.603946 9 6 0 0.321179 -1.502670 0.330469 10 1 0 -0.194432 -1.429510 1.295470 11 6 0 1.390834 0.679818 -0.124774 12 1 0 2.278441 1.117975 -0.629149 13 6 0 1.393909 -0.691009 -0.002213 14 1 0 2.313226 -1.211354 -0.339884 15 1 0 0.172422 2.264081 -0.740985 16 1 0 0.245371 -2.466231 -0.197008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094927 0.000000 3 C 2.188510 2.285284 0.000000 4 H 2.634385 2.291462 1.101688 0.000000 5 H 2.213518 2.286124 1.098176 1.861822 0.000000 6 C 2.931758 3.370400 1.373334 2.110461 2.195016 7 H 3.838745 4.138130 2.150230 2.440433 3.098008 8 H 3.276099 3.962699 2.170348 3.111060 2.612347 9 C 3.085302 3.524153 2.793287 2.942767 3.764304 10 H 3.276772 3.369552 2.631386 2.365691 3.689644 11 C 1.391953 2.209036 2.993378 3.403256 3.351584 12 H 2.113798 2.943072 3.993654 4.467322 4.176921 13 C 2.496819 3.146698 3.226761 3.523299 3.936734 14 H 3.437181 4.135104 4.307351 4.619129 4.990948 15 H 1.105020 1.868030 2.641873 3.333897 2.229706 16 H 4.052930 4.582377 3.546163 3.784031 4.516882 6 7 8 9 10 6 C 0.000000 7 H 1.102150 0.000000 8 H 1.095531 1.851076 0.000000 9 C 2.211242 2.217797 2.757307 0.000000 10 H 2.386318 2.167026 3.257336 1.096555 0.000000 11 C 3.199793 3.945646 3.420650 2.472784 2.996568 12 H 4.167005 4.956381 4.188737 3.408741 4.038432 13 C 2.954261 3.365473 3.238908 1.385720 2.179952 14 H 3.879658 4.191078 3.989419 2.121907 3.001720 15 H 3.334770 4.379360 3.380937 3.918999 4.233715 16 H 2.582103 2.289692 2.875288 1.101104 1.869681 11 12 13 14 15 11 C 0.000000 12 H 1.110955 0.000000 13 C 1.376298 2.108997 0.000000 14 H 2.115091 2.347479 1.109020 0.000000 15 H 2.091444 2.400288 3.281825 4.101533 0.000000 16 H 3.348870 4.143266 2.123323 2.423047 4.762047 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 0.430422 1.553302 0.090347 2 1 0 0.133759 1.928273 1.075362 3 6 0 -1.549479 0.631865 0.233603 4 1 0 -1.652735 0.515009 1.324198 5 1 0 -1.767471 1.633818 -0.159541 6 6 0 -1.551109 -0.522035 -0.511084 7 1 0 -1.943845 -1.458194 -0.082016 8 1 0 -1.456879 -0.521547 -1.602555 9 6 0 0.233508 -1.515924 0.335627 10 1 0 -0.276002 -1.408672 1.300681 11 6 0 1.421091 0.601571 -0.133969 12 1 0 2.330799 0.987143 -0.641893 13 6 0 1.348852 -0.766582 -0.003067 14 1 0 2.237674 -1.338783 -0.338486 15 1 0 0.290927 2.246780 -0.758592 16 1 0 0.104059 -2.477010 -0.185898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3951790 3.5341527 2.1940158 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 122.6440542553 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= 10.090418 Diff= 0.575D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.748081 Diff=-0.534D+01 RMSDP= 0.595D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.382328 Diff=-0.366D+00 RMSDP= 0.262D-02. It= 4 PL= 0.154D-02 DiagD=F ESCF= 4.332692 Diff=-0.496D-01 RMSDP= 0.349D-03. It= 5 PL= 0.688D-03 DiagD=F ESCF= 4.345436 Diff= 0.127D-01 RMSDP= 0.207D-03. It= 6 PL= 0.325D-03 DiagD=F ESCF= 4.345206 Diff=-0.230D-03 RMSDP= 0.258D-03. It= 7 PL= 0.130D-03 DiagD=F ESCF= 4.344960 Diff=-0.245D-03 RMSDP= 0.787D-04. It= 8 PL= 0.940D-04 DiagD=F ESCF= 4.345021 Diff= 0.602D-04 RMSDP= 0.628D-04. 3-point extrapolation. It= 9 PL= 0.715D-04 DiagD=F ESCF= 4.345002 Diff=-0.185D-04 RMSDP= 0.199D-03. It= 10 PL= 0.313D-03 DiagD=F ESCF= 4.344997 Diff=-0.553D-05 RMSDP= 0.685D-04. It= 11 PL= 0.781D-04 DiagD=F ESCF= 4.345008 Diff= 0.119D-04 RMSDP= 0.548D-04. It= 12 PL= 0.601D-04 DiagD=F ESCF= 4.344994 Diff=-0.141D-04 RMSDP= 0.187D-03. It= 13 PL= 0.777D-05 DiagD=F ESCF= 4.344900 Diff=-0.941D-04 RMSDP= 0.734D-05. It= 14 PL= 0.376D-05 DiagD=F ESCF= 4.344969 Diff= 0.691D-04 RMSDP= 0.584D-05. 3-point extrapolation. It= 15 PL= 0.302D-05 DiagD=F ESCF= 4.344969 Diff=-0.162D-06 RMSDP= 0.145D-04. It= 16 PL= 0.124D-04 DiagD=F ESCF= 4.344969 Diff=-0.806D-07 RMSDP= 0.663D-05. It= 17 PL= 0.360D-05 DiagD=F ESCF= 4.344969 Diff= 0.162D-06 RMSDP= 0.528D-05. It= 18 PL= 0.328D-05 DiagD=F ESCF= 4.344969 Diff=-0.132D-06 RMSDP= 0.194D-04. It= 19 PL= 0.148D-05 DiagD=F ESCF= 4.344968 Diff=-0.100D-05 RMSDP= 0.546D-06. It= 20 PL= 0.831D-06 DiagD=F ESCF= 4.344969 Diff= 0.767D-06 RMSDP= 0.381D-06. It= 21 PL= 0.586D-06 DiagD=F ESCF= 4.344969 Diff=-0.699D-09 RMSDP= 0.787D-06. It= 22 PL= 0.143D-06 DiagD=F ESCF= 4.344969 Diff=-0.189D-08 RMSDP= 0.123D-06. It= 23 PL= 0.107D-06 DiagD=F ESCF= 4.344969 Diff= 0.101D-08 RMSDP= 0.977D-07. Energy= 0.159677792132 NIter= 24. Dipole moment= -0.208885 0.019237 -0.015526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006827806 -0.005334229 0.002883535 2 1 0.000024177 -0.005131153 0.002117854 3 6 0.009950251 0.006475836 -0.004451936 4 1 -0.000664536 0.004182433 0.000642554 5 1 -0.005661135 -0.002862456 -0.004025846 6 6 0.010326137 -0.009476401 0.005653908 7 1 -0.005394454 0.000466405 -0.002717520 8 1 0.001968780 0.001372276 0.000055718 9 6 -0.007643043 0.003304074 -0.002826762 10 1 -0.001642798 0.002921615 -0.000737838 11 6 0.002812774 0.000585180 0.001989683 12 1 -0.002713078 -0.001858003 -0.006267203 13 6 0.003861542 0.000857651 0.003002639 14 1 -0.002271277 0.000598017 -0.006774107 15 1 0.001616589 0.007313898 0.005581540 16 1 0.002257877 -0.003415144 0.005873781 ------------------------------------------------------------------- Cartesian Forces: Max 0.010326137 RMS 0.004533722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006254265 RMS 0.002275931 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.04383 0.00267 0.00467 0.01403 0.01906 Eigenvalues --- 0.02124 0.02196 0.03851 0.03967 0.04490 Eigenvalues --- 0.04992 0.05272 0.05925 0.06310 0.06972 Eigenvalues --- 0.07261 0.07736 0.08486 0.08665 0.09214 Eigenvalues --- 0.09911 0.10691 0.11276 0.15782 0.15901 Eigenvalues --- 0.18784 0.19908 0.22013 0.32629 0.32651 Eigenvalues --- 0.33605 0.33608 0.33626 0.33627 0.33670 Eigenvalues --- 0.33671 0.33841 0.33845 0.36748 0.37093 Eigenvalues --- 0.38852 0.558481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01059 0.48642 -0.05195 -0.00652 -0.00236 R6 R7 R8 R9 R10 1 -0.00691 -0.09771 -0.00501 -0.00536 0.51224 R11 R12 R13 R14 R15 1 -0.01178 -0.05163 -0.00638 0.00129 0.02540 R16 A1 A2 A3 A4 1 0.00102 -0.13028 0.03438 0.01357 0.00513 A5 A6 A7 A8 A9 1 -0.01280 0.01692 -0.01041 -0.08608 -0.02065 A10 A11 A12 A13 A14 1 -0.01346 0.00901 0.04421 0.00675 0.03988 A15 A16 A17 A18 A19 1 -0.04823 -0.01028 -0.09283 0.01280 -0.11204 A20 A21 A22 A23 A24 1 0.00994 -0.04035 0.05807 0.00863 -0.00874 A25 A26 A27 A28 A29 1 0.00087 0.01548 -0.02043 0.02289 -0.00173 A30 D1 D2 D3 D4 1 -0.02699 0.00652 -0.01533 0.01116 -0.00377 D5 D6 D7 D8 D9 1 -0.02561 0.00087 0.01110 -0.01074 0.01574 D10 D11 D12 D13 D14 1 -0.24811 -0.21883 -0.09809 -0.06881 -0.09586 D15 D16 D17 D18 D19 1 -0.06658 -0.19280 -0.05751 -0.05867 -0.17065 D20 D21 D22 D23 D24 1 -0.03535 -0.03651 -0.30174 -0.16644 -0.16760 D25 D26 D27 D28 D29 1 -0.01440 -0.03909 -0.01439 -0.02529 -0.04997 D30 D31 D32 D33 D34 1 -0.02527 0.01094 -0.01375 0.01095 0.01711 D35 D36 D37 D38 D39 1 0.06558 0.12728 0.17575 -0.03062 0.01786 D40 D41 D42 D43 1 0.01119 -0.03535 0.03868 -0.00786 RFO step: Lambda0=8.494821649D-04 Lambda=-1.84567211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.03589224 RMS(Int)= 0.00067235 Iteration 2 RMS(Cart)= 0.00083144 RMS(Int)= 0.00019933 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00019933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06911 0.00025 0.00000 0.00075 0.00075 2.06986 R2 4.13568 -0.00625 0.00000 -0.02366 -0.02370 4.11198 R3 2.63041 0.00114 0.00000 -0.00303 -0.00304 2.62737 R4 2.08818 0.00004 0.00000 0.00118 0.00118 2.08936 R5 2.08189 0.00020 0.00000 0.00122 0.00122 2.08311 R6 2.07525 0.00024 0.00000 0.00080 0.00080 2.07605 R7 2.59522 0.00222 0.00000 0.00386 0.00391 2.59913 R8 2.08276 0.00022 0.00000 0.00088 0.00088 2.08364 R9 2.07025 0.00013 0.00000 -0.00021 -0.00021 2.07004 R10 4.17864 -0.00584 0.00000 -0.00183 -0.00190 4.17674 R11 2.07219 0.00032 0.00000 0.00075 0.00075 2.07294 R12 2.61863 0.00191 0.00000 -0.00114 -0.00105 2.61758 R13 2.08079 0.00002 0.00000 0.00035 0.00035 2.08113 R14 2.09940 -0.00006 0.00000 0.00013 0.00013 2.09953 R15 2.60083 -0.00128 0.00000 0.00337 0.00344 2.60427 R16 2.09574 -0.00010 0.00000 -0.00046 -0.00046 2.09528 A1 1.41029 0.00105 0.00000 0.00323 0.00359 1.41388 A2 2.17969 0.00056 0.00000 0.00795 0.00788 2.18757 A3 2.02864 -0.00081 0.00000 -0.00836 -0.00843 2.02021 A4 1.94609 -0.00093 0.00000 -0.00945 -0.01015 1.93593 A5 1.77247 0.00124 0.00000 0.01221 0.01242 1.78489 A6 1.97701 -0.00036 0.00000 -0.00223 -0.00198 1.97503 A7 1.76629 -0.00079 0.00000 -0.01540 -0.01539 1.75090 A8 1.34078 0.00157 0.00000 0.01561 0.01593 1.35671 A9 1.89583 0.00134 0.00000 0.01630 0.01589 1.91172 A10 2.01813 -0.00001 0.00000 -0.00123 -0.00120 2.01693 A11 2.03482 -0.00064 0.00000 -0.00420 -0.00399 2.03083 A12 2.18003 -0.00005 0.00000 -0.00038 -0.00077 2.17926 A13 2.09786 -0.00042 0.00000 -0.00276 -0.00283 2.09504 A14 2.14095 -0.00005 0.00000 0.00166 0.00170 2.14265 A15 1.74068 0.00039 0.00000 0.00021 -0.00009 1.74058 A16 2.00301 -0.00014 0.00000 -0.00162 -0.00162 2.00139 A17 1.32507 0.00183 0.00000 0.01718 0.01751 1.34258 A18 1.88838 -0.00022 0.00000 -0.00790 -0.00792 1.88046 A19 1.48873 0.00134 0.00000 0.00490 0.00510 1.49384 A20 1.88909 -0.00176 0.00000 -0.02236 -0.02290 1.86619 A21 1.68713 0.00175 0.00000 0.01513 0.01544 1.70257 A22 2.13673 -0.00012 0.00000 0.00669 0.00668 2.14341 A23 2.03486 -0.00069 0.00000 -0.00742 -0.00752 2.02734 A24 2.03852 0.00027 0.00000 0.00177 0.00194 2.04046 A25 2.00332 0.00019 0.00000 0.00191 0.00219 2.00551 A26 2.24850 0.00011 0.00000 0.00174 0.00109 2.24960 A27 2.01692 -0.00048 0.00000 -0.00539 -0.00508 2.01184 A28 2.21812 -0.00023 0.00000 -0.00291 -0.00342 2.21470 A29 2.02638 0.00045 0.00000 0.00560 0.00585 2.03224 A30 2.02870 -0.00029 0.00000 -0.00364 -0.00341 2.02529 D1 -0.50262 0.00278 0.00000 0.05087 0.05083 -0.45179 D2 1.48682 0.00308 0.00000 0.05394 0.05380 1.54062 D3 -2.65360 0.00333 0.00000 0.05644 0.05649 -2.59711 D4 1.66132 0.00370 0.00000 0.05995 0.05988 1.72120 D5 -2.63242 0.00400 0.00000 0.06303 0.06284 -2.56958 D6 -0.48966 0.00425 0.00000 0.06552 0.06554 -0.42412 D7 -2.51120 0.00356 0.00000 0.05996 0.05988 -2.45131 D8 -0.52176 0.00386 0.00000 0.06303 0.06285 -0.45891 D9 1.62100 0.00411 0.00000 0.06553 0.06555 1.68655 D10 -1.94837 -0.00331 0.00000 -0.06854 -0.06874 -2.01711 D11 1.38511 -0.00209 0.00000 -0.05652 -0.05667 1.32844 D12 2.69868 -0.00424 0.00000 -0.06938 -0.06941 2.62927 D13 -0.25103 -0.00303 0.00000 -0.05736 -0.05734 -0.30837 D14 0.71219 -0.00498 0.00000 -0.07721 -0.07719 0.63499 D15 -2.23752 -0.00376 0.00000 -0.06519 -0.06512 -2.30264 D16 2.29860 0.00192 0.00000 0.00213 0.00192 2.30052 D17 -1.16408 -0.00040 0.00000 -0.00847 -0.00860 -1.17267 D18 0.91463 -0.00039 0.00000 -0.01772 -0.01811 0.89652 D19 0.31861 0.00237 0.00000 0.01274 0.01274 0.33135 D20 3.13911 0.00004 0.00000 0.00214 0.00223 3.14134 D21 -1.06536 0.00006 0.00000 -0.00711 -0.00729 -1.07265 D22 -2.47205 0.00478 0.00000 0.03268 0.03259 -2.43946 D23 0.34845 0.00246 0.00000 0.02208 0.02208 0.37053 D24 2.42716 0.00247 0.00000 0.01283 0.01256 2.43972 D25 0.98265 -0.00086 0.00000 -0.01586 -0.01580 0.96685 D26 -1.15783 -0.00099 0.00000 -0.02207 -0.02200 -1.17983 D27 3.01188 -0.00149 0.00000 -0.02342 -0.02330 2.98858 D28 -1.09237 -0.00045 0.00000 -0.01396 -0.01400 -1.10638 D29 3.05033 -0.00058 0.00000 -0.02016 -0.02021 3.03012 D30 0.93685 -0.00108 0.00000 -0.02151 -0.02150 0.91535 D31 -3.04450 -0.00080 0.00000 -0.01769 -0.01773 -3.06223 D32 1.09821 -0.00093 0.00000 -0.02390 -0.02393 1.07427 D33 -1.01527 -0.00143 0.00000 -0.02524 -0.02523 -1.04050 D34 0.58989 0.00339 0.00000 0.05250 0.05230 0.64219 D35 -2.39360 0.00397 0.00000 0.06019 0.06003 -2.33358 D36 -1.08818 0.00295 0.00000 0.05878 0.05885 -1.02933 D37 2.21151 0.00353 0.00000 0.06646 0.06658 2.27809 D38 2.46889 0.00456 0.00000 0.05780 0.05767 2.52656 D39 -0.51460 0.00514 0.00000 0.06549 0.06539 -0.44921 D40 0.05090 -0.00046 0.00000 -0.00596 -0.00604 0.04486 D41 3.03422 -0.00098 0.00000 -0.01293 -0.01302 3.02120 D42 -2.89756 0.00070 0.00000 0.00547 0.00539 -2.89216 D43 0.08576 0.00018 0.00000 -0.00150 -0.00158 0.08418 Item Value Threshold Converged? Maximum Force 0.006254 0.000450 NO RMS Force 0.002276 0.000300 NO Maximum Displacement 0.128782 0.001800 NO RMS Displacement 0.036038 0.001200 NO Predicted change in Energy=-5.593644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350106 1.573735 0.136263 2 1 0 0.028639 1.887281 1.135302 3 6 0 -1.567879 0.548948 0.213540 4 1 0 -1.684999 0.431041 1.303277 5 1 0 -1.844961 1.532750 -0.189295 6 6 0 -1.499482 -0.611029 -0.522327 7 1 0 -1.865596 -1.558778 -0.093971 8 1 0 -1.383702 -0.616121 -1.611599 9 6 0 0.324187 -1.501623 0.353016 10 1 0 -0.190859 -1.400266 1.316216 11 6 0 1.380170 0.679691 -0.133385 12 1 0 2.246513 1.114045 -0.676675 13 6 0 1.386028 -0.693656 -0.018962 14 1 0 2.288196 -1.210366 -0.404302 15 1 0 0.190533 2.310172 -0.672837 16 1 0 0.252608 -2.486509 -0.134539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095322 0.000000 3 C 2.175966 2.278080 0.000000 4 H 2.609468 2.255084 1.102336 0.000000 5 H 2.219457 2.321773 1.098598 1.862021 0.000000 6 C 2.937331 3.365181 1.375401 2.110251 2.196828 7 H 3.843824 4.120019 2.150746 2.438093 3.093066 8 H 3.294933 3.975826 2.173118 3.111885 2.617891 9 C 3.083096 3.490557 2.793601 2.945337 3.769180 10 H 3.244937 3.299829 2.628976 2.363537 3.688523 11 C 1.390344 2.212346 2.971269 3.394272 3.336511 12 H 2.113892 2.966499 3.957449 4.454603 4.141620 13 C 2.497657 3.136250 3.213050 3.527671 3.927491 14 H 3.435058 4.131754 4.283250 4.625616 4.965270 15 H 1.105642 1.863977 2.641891 3.309649 2.231912 16 H 4.070433 4.559900 3.556589 3.785991 4.534008 6 7 8 9 10 6 C 0.000000 7 H 1.102613 0.000000 8 H 1.095420 1.850411 0.000000 9 C 2.210237 2.235668 2.749675 0.000000 10 H 2.390739 2.195108 3.257279 1.096951 0.000000 11 C 3.179564 3.943005 3.391642 2.471804 2.982565 12 H 4.127006 4.938924 4.128683 3.405484 4.029163 13 C 2.930251 3.365579 3.195921 1.385166 2.183706 14 H 3.836618 4.179915 3.910695 2.125016 3.023567 15 H 3.378197 4.419448 3.452924 3.949686 4.227191 16 H 2.595693 2.312816 2.890946 1.101287 1.865818 11 12 13 14 15 11 C 0.000000 12 H 1.111026 0.000000 13 C 1.378118 2.107321 0.000000 14 H 2.114291 2.340686 1.108776 0.000000 15 H 2.089190 2.378611 3.298446 4.106884 0.000000 16 H 3.360985 4.151332 2.124223 2.417630 4.827190 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 0.433339 1.553235 0.117814 2 1 0 0.132730 1.893732 1.114522 3 6 0 -1.539569 0.639867 0.208494 4 1 0 -1.660444 0.538849 1.299516 5 1 0 -1.761328 1.634074 -0.202957 6 6 0 -1.539044 -0.528851 -0.516644 7 1 0 -1.957328 -1.450274 -0.078724 8 1 0 -1.426494 -0.550547 -1.606050 9 6 0 0.233287 -1.513552 0.363330 10 1 0 -0.272732 -1.374219 1.326570 11 6 0 1.410260 0.599648 -0.145531 12 1 0 2.298506 0.979039 -0.694585 13 6 0 1.338374 -0.770700 -0.018299 14 1 0 2.208752 -1.341377 -0.400601 15 1 0 0.313818 2.290068 -0.697807 16 1 0 0.104637 -2.497226 -0.114861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3702118 3.5688430 2.2086188 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 122.7481271887 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= 9.941434 Diff= 0.561D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.597539 Diff=-0.534D+01 RMSDP= 0.594D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.232558 Diff=-0.365D+00 RMSDP= 0.262D-02. It= 4 PL= 0.156D-02 DiagD=F ESCF= 4.182939 Diff=-0.496D-01 RMSDP= 0.400D-03. It= 5 PL= 0.716D-03 DiagD=F ESCF= 4.195488 Diff= 0.125D-01 RMSDP= 0.266D-03. It= 6 PL= 0.351D-03 DiagD=F ESCF= 4.195128 Diff=-0.360D-03 RMSDP= 0.366D-03. It= 7 PL= 0.175D-03 DiagD=F ESCF= 4.194649 Diff=-0.480D-03 RMSDP= 0.117D-03. It= 8 PL= 0.126D-03 DiagD=F ESCF= 4.194756 Diff= 0.107D-03 RMSDP= 0.932D-04. 3-point extrapolation. It= 9 PL= 0.952D-04 DiagD=F ESCF= 4.194715 Diff=-0.409D-04 RMSDP= 0.307D-03. It= 10 PL= 0.433D-03 DiagD=F ESCF= 4.194703 Diff=-0.113D-04 RMSDP= 0.101D-03. It= 11 PL= 0.104D-03 DiagD=F ESCF= 4.194728 Diff= 0.244D-04 RMSDP= 0.808D-04. It= 12 PL= 0.795D-04 DiagD=F ESCF= 4.194697 Diff=-0.308D-04 RMSDP= 0.279D-03. It= 13 PL= 0.841D-05 DiagD=F ESCF= 4.194487 Diff=-0.210D-03 RMSDP= 0.788D-05. It= 14 PL= 0.434D-05 DiagD=F ESCF= 4.194644 Diff= 0.157D-03 RMSDP= 0.619D-05. 3-point extrapolation. It= 15 PL= 0.254D-05 DiagD=F ESCF= 4.194644 Diff=-0.183D-06 RMSDP= 0.140D-04. It= 16 PL= 0.989D-05 DiagD=F ESCF= 4.194644 Diff=-0.114D-06 RMSDP= 0.719D-05. It= 17 PL= 0.309D-05 DiagD=F ESCF= 4.194644 Diff= 0.223D-06 RMSDP= 0.571D-05. It= 18 PL= 0.288D-05 DiagD=F ESCF= 4.194644 Diff=-0.154D-06 RMSDP= 0.216D-04. It= 19 PL= 0.166D-05 DiagD=F ESCF= 4.194642 Diff=-0.124D-05 RMSDP= 0.365D-06. It= 20 PL= 0.896D-06 DiagD=F ESCF= 4.194643 Diff= 0.972D-06 RMSDP= 0.200D-06. It= 21 PL= 0.572D-06 DiagD=F ESCF= 4.194643 Diff=-0.206D-09 RMSDP= 0.336D-06. It= 22 PL= 0.717D-07 DiagD=F ESCF= 4.194643 Diff=-0.355D-09 RMSDP= 0.507D-07. Energy= 0.154153327435 NIter= 23. Dipole moment= -0.221827 0.018932 -0.014618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003551000 -0.004631456 0.002168044 2 1 0.000308000 -0.005446619 0.001965310 3 6 0.007189012 0.003383831 -0.005137308 4 1 -0.001058477 0.004102319 0.000340942 5 1 -0.004322894 -0.002984228 -0.004133770 6 6 0.008413381 -0.006854419 0.007015186 7 1 -0.003693588 0.000528962 -0.002393179 8 1 0.001937289 0.001585739 0.000073302 9 6 -0.004627918 0.003632341 -0.003040807 10 1 -0.001476863 0.003276647 -0.001152396 11 6 0.001743495 0.002625908 0.001137050 12 1 -0.002802100 -0.001523137 -0.005572438 13 6 0.001608201 -0.001780830 0.003487746 14 1 -0.002542377 0.000301465 -0.005915403 15 1 0.001035547 0.006449460 0.005785001 16 1 0.001840293 -0.002665983 0.005372722 ------------------------------------------------------------------- Cartesian Forces: Max 0.008413381 RMS 0.003827195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005654255 RMS 0.002047961 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.04412 0.00090 0.00694 0.01435 0.01940 Eigenvalues --- 0.02125 0.02196 0.03894 0.03981 0.04497 Eigenvalues --- 0.04953 0.05285 0.06025 0.06385 0.06932 Eigenvalues --- 0.07347 0.07736 0.08461 0.08637 0.09099 Eigenvalues --- 0.09860 0.10615 0.11284 0.15756 0.15893 Eigenvalues --- 0.18736 0.19954 0.21996 0.32629 0.32651 Eigenvalues --- 0.33605 0.33608 0.33626 0.33628 0.33670 Eigenvalues --- 0.33672 0.33841 0.33845 0.36723 0.37057 Eigenvalues --- 0.38957 0.558491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01066 0.48965 -0.05314 -0.00664 -0.00250 R6 R7 R8 R9 R10 1 -0.00722 -0.09944 -0.00515 -0.00525 0.50392 R11 R12 R13 R14 R15 1 -0.01187 -0.05358 -0.00637 0.00126 0.02615 R16 A1 A2 A3 A4 1 0.00092 -0.12905 0.03382 0.01386 0.00288 A5 A6 A7 A8 A9 1 -0.01283 0.01847 -0.01054 -0.08583 -0.02214 A10 A11 A12 A13 A14 1 -0.01316 0.00964 0.04586 0.00782 0.03928 A15 A16 A17 A18 A19 1 -0.04730 -0.00966 -0.09321 0.01269 -0.11116 A20 A21 A22 A23 A24 1 0.01038 -0.04000 0.05626 0.00929 -0.00869 A25 A26 A27 A28 A29 1 0.00162 0.01351 -0.01947 0.02209 -0.00212 A30 D1 D2 D3 D4 1 -0.02598 0.00901 -0.01164 0.01350 -0.00033 D5 D6 D7 D8 D9 1 -0.02098 0.00416 0.01535 -0.00529 0.01984 D10 D11 D12 D13 D14 1 -0.25170 -0.22235 -0.10072 -0.07136 -0.09786 D15 D16 D17 D18 D19 1 -0.06850 -0.19195 -0.05722 -0.05827 -0.16914 D20 D21 D22 D23 D24 1 -0.03441 -0.03546 -0.30026 -0.16553 -0.16658 D25 D26 D27 D28 D29 1 -0.01491 -0.04036 -0.01689 -0.02470 -0.05014 D30 D31 D32 D33 D34 1 -0.02668 0.01046 -0.01499 0.00847 0.02106 D35 D36 D37 D38 D39 1 0.06892 0.13168 0.17953 -0.02546 0.02240 D40 D41 D42 D43 1 0.01149 -0.03426 0.03887 -0.00688 RFO step: Lambda0=2.964665125D-04 Lambda=-1.71446940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03640886 RMS(Int)= 0.00064766 Iteration 2 RMS(Cart)= 0.00081337 RMS(Int)= 0.00021125 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00021125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06986 0.00014 0.00000 0.00009 0.00009 2.06995 R2 4.11198 -0.00438 0.00000 0.00609 0.00598 4.11796 R3 2.62737 -0.00036 0.00000 -0.00517 -0.00516 2.62220 R4 2.08936 -0.00009 0.00000 0.00026 0.00026 2.08962 R5 2.08311 0.00001 0.00000 0.00021 0.00021 2.08332 R6 2.07605 -0.00007 0.00000 -0.00084 -0.00084 2.07521 R7 2.59913 -0.00072 0.00000 -0.00209 -0.00216 2.59697 R8 2.08364 -0.00016 0.00000 0.00070 0.00070 2.08434 R9 2.07004 0.00012 0.00000 0.00057 0.00057 2.07061 R10 4.17674 -0.00565 0.00000 -0.05695 -0.05694 4.11981 R11 2.07294 -0.00002 0.00000 0.00067 0.00067 2.07360 R12 2.61758 -0.00097 0.00000 -0.00732 -0.00721 2.61038 R13 2.08113 -0.00011 0.00000 0.00074 0.00074 2.08187 R14 2.09953 -0.00006 0.00000 -0.00006 -0.00006 2.09948 R15 2.60427 0.00017 0.00000 0.00541 0.00550 2.60977 R16 2.09528 -0.00015 0.00000 -0.00070 -0.00070 2.09459 A1 1.41388 0.00124 0.00000 0.00742 0.00763 1.42151 A2 2.18757 0.00025 0.00000 0.00655 0.00651 2.19409 A3 2.02021 -0.00070 0.00000 -0.00748 -0.00755 2.01266 A4 1.93593 -0.00117 0.00000 -0.01874 -0.01941 1.91653 A5 1.78489 0.00084 0.00000 0.00686 0.00723 1.79212 A6 1.97503 0.00002 0.00000 0.00316 0.00335 1.97838 A7 1.75090 -0.00069 0.00000 -0.01606 -0.01607 1.73483 A8 1.35671 0.00153 0.00000 0.01657 0.01696 1.37367 A9 1.91172 0.00098 0.00000 0.00955 0.00908 1.92080 A10 2.01693 0.00006 0.00000 0.00026 0.00032 2.01724 A11 2.03083 -0.00055 0.00000 -0.00288 -0.00272 2.02811 A12 2.17926 -0.00015 0.00000 -0.00107 -0.00132 2.17794 A13 2.09504 -0.00053 0.00000 -0.00585 -0.00602 2.08902 A14 2.14265 0.00001 0.00000 -0.00075 -0.00071 2.14194 A15 1.74058 0.00070 0.00000 0.00704 0.00678 1.74737 A16 2.00139 0.00006 0.00000 0.00113 0.00110 2.00249 A17 1.34258 0.00122 0.00000 0.01825 0.01863 1.36122 A18 1.88046 -0.00050 0.00000 -0.00781 -0.00787 1.87259 A19 1.49384 0.00090 0.00000 0.00914 0.00945 1.50328 A20 1.86619 -0.00151 0.00000 -0.01438 -0.01508 1.85111 A21 1.70257 0.00146 0.00000 0.01614 0.01636 1.71893 A22 2.14341 -0.00005 0.00000 0.00092 0.00095 2.14437 A23 2.02734 -0.00046 0.00000 -0.00488 -0.00505 2.02230 A24 2.04046 0.00018 0.00000 -0.00018 -0.00001 2.04045 A25 2.00551 0.00011 0.00000 0.00356 0.00388 2.00939 A26 2.24960 -0.00022 0.00000 -0.00279 -0.00339 2.24621 A27 2.01184 -0.00005 0.00000 -0.00138 -0.00112 2.01072 A28 2.21470 -0.00011 0.00000 -0.00279 -0.00328 2.21142 A29 2.03224 -0.00005 0.00000 0.00172 0.00193 2.03417 A30 2.02529 0.00010 0.00000 0.00069 0.00095 2.02624 D1 -0.45179 0.00290 0.00000 0.05446 0.05445 -0.39734 D2 1.54062 0.00322 0.00000 0.05894 0.05883 1.59945 D3 -2.59711 0.00346 0.00000 0.06219 0.06227 -2.53484 D4 1.72120 0.00352 0.00000 0.06279 0.06269 1.78390 D5 -2.56958 0.00384 0.00000 0.06727 0.06707 -2.50250 D6 -0.42412 0.00409 0.00000 0.07052 0.07051 -0.35361 D7 -2.45131 0.00346 0.00000 0.06141 0.06138 -2.38993 D8 -0.45891 0.00379 0.00000 0.06589 0.06576 -0.39315 D9 1.68655 0.00403 0.00000 0.06914 0.06920 1.75575 D10 -2.01711 -0.00316 0.00000 -0.06115 -0.06126 -2.07837 D11 1.32844 -0.00218 0.00000 -0.05732 -0.05741 1.27103 D12 2.62927 -0.00402 0.00000 -0.05981 -0.05954 2.56973 D13 -0.30837 -0.00304 0.00000 -0.05598 -0.05569 -0.36406 D14 0.63499 -0.00433 0.00000 -0.05828 -0.05815 0.57684 D15 -2.30264 -0.00335 0.00000 -0.05445 -0.05430 -2.35694 D16 2.30052 0.00120 0.00000 0.00608 0.00582 2.30634 D17 -1.17267 -0.00049 0.00000 -0.01371 -0.01387 -1.18655 D18 0.89652 -0.00057 0.00000 -0.01852 -0.01896 0.87756 D19 0.33135 0.00172 0.00000 0.02153 0.02153 0.35288 D20 3.14134 0.00003 0.00000 0.00174 0.00184 -3.14000 D21 -1.07265 -0.00005 0.00000 -0.00307 -0.00325 -1.07590 D22 -2.43946 0.00375 0.00000 0.03323 0.03313 -2.40633 D23 0.37053 0.00207 0.00000 0.01344 0.01343 0.38396 D24 2.43972 0.00199 0.00000 0.00863 0.00835 2.44807 D25 0.96685 -0.00121 0.00000 -0.02422 -0.02414 0.94271 D26 -1.17983 -0.00128 0.00000 -0.02652 -0.02643 -1.20626 D27 2.98858 -0.00161 0.00000 -0.02849 -0.02829 2.96029 D28 -1.10638 -0.00063 0.00000 -0.01824 -0.01834 -1.12472 D29 3.03012 -0.00070 0.00000 -0.02054 -0.02063 3.00950 D30 0.91535 -0.00103 0.00000 -0.02251 -0.02249 0.89286 D31 -3.06223 -0.00106 0.00000 -0.02496 -0.02503 -3.08726 D32 1.07427 -0.00113 0.00000 -0.02726 -0.02732 1.04695 D33 -1.04050 -0.00146 0.00000 -0.02923 -0.02919 -1.06969 D34 0.64219 0.00299 0.00000 0.05261 0.05261 0.69480 D35 -2.33358 0.00350 0.00000 0.05534 0.05544 -2.27814 D36 -1.02933 0.00291 0.00000 0.05064 0.05074 -0.97859 D37 2.27809 0.00342 0.00000 0.05338 0.05357 2.33166 D38 2.52656 0.00390 0.00000 0.06315 0.06302 2.58958 D39 -0.44921 0.00442 0.00000 0.06588 0.06586 -0.38335 D40 0.04486 -0.00035 0.00000 -0.00129 -0.00108 0.04379 D41 3.02120 -0.00087 0.00000 -0.00393 -0.00381 3.01739 D42 -2.89216 0.00062 0.00000 0.00208 0.00229 -2.88987 D43 0.08418 0.00010 0.00000 -0.00056 -0.00044 0.08373 Item Value Threshold Converged? Maximum Force 0.005654 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.133248 0.001800 NO RMS Displacement 0.036612 0.001200 NO Predicted change in Energy=-5.324277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358495 1.577960 0.168638 2 1 0 0.037381 1.851414 1.179551 3 6 0 -1.560296 0.545284 0.189660 4 1 0 -1.696148 0.439972 1.278625 5 1 0 -1.844561 1.518740 -0.231674 6 6 0 -1.473938 -0.624150 -0.526967 7 1 0 -1.863896 -1.560511 -0.093678 8 1 0 -1.337165 -0.644045 -1.613938 9 6 0 0.315878 -1.490004 0.367306 10 1 0 -0.192194 -1.358557 1.330977 11 6 0 1.371013 0.682524 -0.145153 12 1 0 2.218966 1.111827 -0.720466 13 6 0 1.369395 -0.694442 -0.039282 14 1 0 2.249813 -1.217101 -0.463851 15 1 0 0.206970 2.356038 -0.602325 16 1 0 0.249790 -2.495634 -0.077700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095370 0.000000 3 C 2.179132 2.288761 0.000000 4 H 2.597815 2.237657 1.102448 0.000000 5 H 2.239913 2.375696 1.098155 1.861926 0.000000 6 C 2.948044 3.365220 1.374260 2.107581 2.194661 7 H 3.854585 4.108186 2.146352 2.431725 3.082402 8 H 3.315139 3.990021 2.171925 3.109804 2.616437 9 C 3.074685 3.449982 2.773803 2.933182 3.752175 10 H 3.205842 3.221731 2.607474 2.345064 3.667565 11 C 1.387611 2.213530 2.953558 3.390199 3.323651 12 H 2.114034 2.986028 3.928374 4.447007 4.112998 13 C 2.495789 3.121089 3.189424 3.524391 3.907007 14 H 3.433583 4.124489 4.248530 4.620901 4.929770 15 H 1.105780 1.859701 2.651282 3.291070 2.246604 16 H 4.082483 4.530190 3.548954 3.774132 4.530476 6 7 8 9 10 6 C 0.000000 7 H 1.102986 0.000000 8 H 1.095722 1.851633 0.000000 9 C 2.180107 2.229101 2.715423 0.000000 10 H 2.373643 2.205678 3.239446 1.097304 0.000000 11 C 3.153874 3.936812 3.354302 2.468968 2.964555 12 H 4.085168 4.919757 4.065396 3.402134 4.015583 13 C 2.885710 3.347716 3.131700 1.381352 2.181105 14 H 3.771193 4.144582 3.810184 2.122594 3.033944 15 H 3.422375 4.459435 3.522529 3.967882 4.206567 16 H 2.583704 2.311358 2.882157 1.101676 1.863509 11 12 13 14 15 11 C 0.000000 12 H 1.110995 0.000000 13 C 1.381031 2.109120 0.000000 14 H 2.117175 2.343226 1.108407 0.000000 15 H 2.089175 2.368575 3.312654 4.118216 0.000000 16 H 3.370813 4.159877 2.121152 2.404964 4.880142 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 0.511499 1.536394 0.143027 2 1 0 0.221662 1.856525 1.149678 3 6 0 -1.502782 0.705772 0.179889 4 1 0 -1.646927 0.631404 1.270339 5 1 0 -1.686712 1.696701 -0.256202 6 6 0 -1.537600 -0.477078 -0.518854 7 1 0 -2.020547 -1.361988 -0.071333 8 1 0 -1.405337 -0.527310 -1.605404 9 6 0 0.155755 -1.507769 0.388391 10 1 0 -0.334655 -1.310483 1.349979 11 6 0 1.426652 0.537470 -0.157155 12 1 0 2.313122 0.869056 -0.738990 13 6 0 1.284432 -0.830351 -0.030329 14 1 0 2.106111 -1.446664 -0.446944 15 1 0 0.439072 2.314125 -0.639685 16 1 0 -0.013523 -2.507992 -0.041247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3615598 3.6197220 2.2325397 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 123.0389006788 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= 9.844855 Diff= 0.551D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.463546 Diff=-0.538D+01 RMSDP= 0.601D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.092184 Diff=-0.371D+00 RMSDP= 0.268D-02. It= 4 PL= 0.151D-02 DiagD=F ESCF= 4.040719 Diff=-0.515D-01 RMSDP= 0.375D-03. It= 5 PL= 0.668D-03 DiagD=F ESCF= 4.053768 Diff= 0.130D-01 RMSDP= 0.225D-03. It= 6 PL= 0.318D-03 DiagD=F ESCF= 4.053491 Diff=-0.277D-03 RMSDP= 0.283D-03. It= 7 PL= 0.127D-03 DiagD=F ESCF= 4.053192 Diff=-0.299D-03 RMSDP= 0.852D-04. It= 8 PL= 0.900D-04 DiagD=F ESCF= 4.053267 Diff= 0.742D-04 RMSDP= 0.672D-04. 3-point extrapolation. It= 9 PL= 0.672D-04 DiagD=F ESCF= 4.053245 Diff=-0.215D-04 RMSDP= 0.201D-03. It= 10 PL= 0.285D-03 DiagD=F ESCF= 4.053238 Diff=-0.714D-05 RMSDP= 0.743D-04. It= 11 PL= 0.741D-04 DiagD=F ESCF= 4.053253 Diff= 0.151D-04 RMSDP= 0.587D-04. It= 12 PL= 0.562D-04 DiagD=F ESCF= 4.053237 Diff=-0.164D-04 RMSDP= 0.189D-03. It= 13 PL= 0.713D-05 DiagD=F ESCF= 4.053139 Diff=-0.980D-04 RMSDP= 0.745D-05. It= 14 PL= 0.332D-05 DiagD=F ESCF= 4.053210 Diff= 0.708D-04 RMSDP= 0.586D-05. 3-point extrapolation. It= 15 PL= 0.263D-05 DiagD=F ESCF= 4.053209 Diff=-0.165D-06 RMSDP= 0.148D-04. It= 16 PL= 0.109D-04 DiagD=F ESCF= 4.053209 Diff=-0.784D-07 RMSDP= 0.666D-05. It= 17 PL= 0.314D-05 DiagD=F ESCF= 4.053209 Diff= 0.158D-06 RMSDP= 0.526D-05. It= 18 PL= 0.279D-05 DiagD=F ESCF= 4.053209 Diff=-0.132D-06 RMSDP= 0.189D-04. It= 19 PL= 0.111D-05 DiagD=F ESCF= 4.053208 Diff=-0.962D-06 RMSDP= 0.358D-06. It= 20 PL= 0.568D-06 DiagD=F ESCF= 4.053209 Diff= 0.742D-06 RMSDP= 0.233D-06. It= 21 PL= 0.371D-06 DiagD=F ESCF= 4.053209 Diff=-0.276D-09 RMSDP= 0.426D-06. It= 22 PL= 0.104D-06 DiagD=F ESCF= 4.053209 Diff=-0.576D-09 RMSDP= 0.704D-07. Energy= 0.148955607757 NIter= 23. Dipole moment= -0.232198 0.017891 -0.013201 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004167279 -0.003745946 0.001696422 2 1 0.000071140 -0.005900307 0.001708150 3 6 0.006067564 0.006024964 -0.003121160 4 1 -0.001512566 0.004239091 0.000398821 5 1 -0.002742439 -0.002484408 -0.004038864 6 6 0.006739721 -0.008279051 0.005066853 7 1 -0.003512190 0.000064180 -0.002594997 8 1 0.001750010 0.001491872 0.000105455 9 6 -0.005306792 0.000894451 -0.001502551 10 1 -0.000977761 0.002797524 -0.000504660 11 6 0.002331217 0.001121939 0.000166900 12 1 -0.002857832 -0.001420248 -0.004914681 13 6 0.004367785 0.001234963 0.002112726 14 1 -0.002256030 0.000541085 -0.005252985 15 1 0.000748307 0.005661834 0.005774158 16 1 0.001257143 -0.002241942 0.004900413 ------------------------------------------------------------------- Cartesian Forces: Max 0.008279051 RMS 0.003550943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004853844 RMS 0.001925048 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.04385 0.00049 0.00782 0.01424 0.01979 Eigenvalues --- 0.02120 0.02198 0.03934 0.03999 0.04507 Eigenvalues --- 0.04954 0.05345 0.06111 0.06479 0.06903 Eigenvalues --- 0.07420 0.07745 0.08399 0.08628 0.09018 Eigenvalues --- 0.09803 0.10565 0.11237 0.15743 0.15888 Eigenvalues --- 0.18704 0.19923 0.21973 0.32629 0.32651 Eigenvalues --- 0.33605 0.33608 0.33626 0.33629 0.33670 Eigenvalues --- 0.33672 0.33841 0.33845 0.36697 0.37038 Eigenvalues --- 0.39097 0.558421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01059 0.48287 -0.05241 -0.00667 -0.00235 R6 R7 R8 R9 R10 1 -0.00693 -0.09790 -0.00525 -0.00540 0.51941 R11 R12 R13 R14 R15 1 -0.01187 -0.05079 -0.00657 0.00118 0.02505 R16 A1 A2 A3 A4 1 0.00105 -0.13050 0.03129 0.01533 0.00658 A5 A6 A7 A8 A9 1 -0.01359 0.01804 -0.00704 -0.08955 -0.02451 A10 A11 A12 A13 A14 1 -0.01353 0.01067 0.04734 0.01182 0.03922 A15 A16 A17 A18 A19 1 -0.04891 -0.00978 -0.09676 0.01341 -0.11185 A20 A21 A22 A23 A24 1 0.01112 -0.04335 0.05584 0.01082 -0.00697 A25 A26 A27 A28 A29 1 0.00137 0.01301 -0.01889 0.02149 -0.00151 A30 D1 D2 D3 D4 1 -0.02605 0.00116 -0.01983 0.00321 -0.00870 D5 D6 D7 D8 D9 1 -0.02970 -0.00666 0.00793 -0.01307 0.00997 D10 D11 D12 D13 D14 1 -0.24543 -0.21552 -0.09378 -0.06386 -0.09175 D15 D16 D17 D18 D19 1 -0.06183 -0.19207 -0.05318 -0.05451 -0.17290 D20 D21 D22 D23 D24 1 -0.03401 -0.03534 -0.30565 -0.16676 -0.16809 D25 D26 D27 D28 D29 1 -0.00929 -0.03538 -0.01308 -0.02003 -0.04613 D30 D31 D32 D33 D34 1 -0.02383 0.01571 -0.01038 0.01192 0.01527 D35 D36 D37 D38 D39 1 0.06267 0.12682 0.17422 -0.03379 0.01361 D40 D41 D42 D43 1 0.01093 -0.03424 0.03885 -0.00632 RFO step: Lambda0=3.157417295D-04 Lambda=-1.64083917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.03713635 RMS(Int)= 0.00068599 Iteration 2 RMS(Cart)= 0.00084532 RMS(Int)= 0.00022411 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06995 0.00008 0.00000 0.00092 0.00092 2.07087 R2 4.11796 -0.00485 0.00000 -0.05199 -0.05202 4.06595 R3 2.62220 0.00058 0.00000 -0.00354 -0.00362 2.61859 R4 2.08962 -0.00014 0.00000 0.00081 0.00081 2.09043 R5 2.08332 0.00018 0.00000 0.00156 0.00156 2.08489 R6 2.07521 0.00006 0.00000 0.00080 0.00080 2.07601 R7 2.59697 0.00239 0.00000 0.00574 0.00588 2.60285 R8 2.08434 0.00017 0.00000 0.00022 0.00022 2.08456 R9 2.07061 0.00009 0.00000 -0.00033 -0.00033 2.07028 R10 4.11981 -0.00340 0.00000 0.01500 0.01489 4.13470 R11 2.07360 0.00034 0.00000 0.00079 0.00079 2.07439 R12 2.61038 0.00272 0.00000 0.00260 0.00272 2.61310 R13 2.08187 -0.00001 0.00000 -0.00015 -0.00015 2.08171 R14 2.09948 -0.00019 0.00000 -0.00043 -0.00043 2.09904 R15 2.60977 -0.00094 0.00000 0.00345 0.00348 2.61325 R16 2.09459 -0.00004 0.00000 -0.00044 -0.00044 2.09415 A1 1.42151 0.00056 0.00000 0.00658 0.00701 1.42852 A2 2.19409 0.00027 0.00000 0.00093 0.00086 2.19494 A3 2.01266 -0.00047 0.00000 -0.00553 -0.00562 2.00703 A4 1.91653 -0.00027 0.00000 -0.00409 -0.00493 1.91160 A5 1.79212 0.00034 0.00000 0.00735 0.00756 1.79968 A6 1.97838 -0.00009 0.00000 -0.00006 0.00018 1.97856 A7 1.73483 -0.00033 0.00000 -0.01037 -0.01037 1.72447 A8 1.37367 0.00101 0.00000 0.01420 0.01456 1.38823 A9 1.92080 0.00058 0.00000 0.01348 0.01309 1.93389 A10 2.01724 -0.00007 0.00000 -0.00140 -0.00142 2.01582 A11 2.02811 -0.00046 0.00000 -0.00242 -0.00227 2.02584 A12 2.17794 0.00008 0.00000 -0.00292 -0.00322 2.17471 A13 2.08902 -0.00029 0.00000 0.00043 0.00031 2.08933 A14 2.14194 -0.00005 0.00000 -0.00090 -0.00081 2.14112 A15 1.74737 0.00048 0.00000 0.00101 0.00053 1.74790 A16 2.00249 -0.00012 0.00000 -0.00048 -0.00042 2.00207 A17 1.36122 0.00153 0.00000 0.01874 0.01911 1.38032 A18 1.87259 -0.00059 0.00000 -0.01472 -0.01470 1.85789 A19 1.50328 0.00150 0.00000 0.01028 0.01028 1.51356 A20 1.85111 -0.00193 0.00000 -0.03021 -0.03066 1.82045 A21 1.71893 0.00117 0.00000 0.01023 0.01068 1.72961 A22 2.14437 -0.00025 0.00000 0.00382 0.00387 2.14824 A23 2.02230 -0.00053 0.00000 -0.00632 -0.00643 2.01586 A24 2.04045 0.00049 0.00000 0.00675 0.00681 2.04725 A25 2.00939 0.00003 0.00000 0.00134 0.00163 2.01102 A26 2.24621 -0.00006 0.00000 -0.00097 -0.00166 2.24455 A27 2.01072 -0.00010 0.00000 -0.00116 -0.00080 2.00992 A28 2.21142 -0.00046 0.00000 -0.00722 -0.00768 2.20373 A29 2.03417 0.00045 0.00000 0.00719 0.00746 2.04163 A30 2.02624 -0.00005 0.00000 -0.00031 -0.00012 2.02611 D1 -0.39734 0.00312 0.00000 0.06169 0.06165 -0.33569 D2 1.59945 0.00318 0.00000 0.06305 0.06293 1.66237 D3 -2.53484 0.00358 0.00000 0.06427 0.06432 -2.47053 D4 1.78390 0.00357 0.00000 0.06460 0.06455 1.84845 D5 -2.50250 0.00363 0.00000 0.06595 0.06582 -2.43668 D6 -0.35361 0.00403 0.00000 0.06718 0.06721 -0.28639 D7 -2.38993 0.00352 0.00000 0.06666 0.06658 -2.32335 D8 -0.39315 0.00359 0.00000 0.06801 0.06785 -0.32530 D9 1.75575 0.00398 0.00000 0.06924 0.06924 1.82499 D10 -2.07837 -0.00309 0.00000 -0.05820 -0.05845 -2.13682 D11 1.27103 -0.00229 0.00000 -0.05330 -0.05344 1.21759 D12 2.56973 -0.00373 0.00000 -0.06407 -0.06423 2.50550 D13 -0.36406 -0.00292 0.00000 -0.05918 -0.05922 -0.42328 D14 0.57684 -0.00393 0.00000 -0.07055 -0.07056 0.50628 D15 -2.35694 -0.00312 0.00000 -0.06566 -0.06555 -2.42249 D16 2.30634 0.00135 0.00000 0.00230 0.00209 2.30843 D17 -1.18655 -0.00024 0.00000 -0.00103 -0.00114 -1.18769 D18 0.87756 -0.00065 0.00000 -0.01995 -0.02033 0.85723 D19 0.35288 0.00165 0.00000 0.00769 0.00768 0.36057 D20 -3.14000 0.00006 0.00000 0.00436 0.00446 -3.13555 D21 -1.07590 -0.00034 0.00000 -0.01456 -0.01473 -1.09063 D22 -2.40633 0.00307 0.00000 0.02865 0.02854 -2.37779 D23 0.38396 0.00147 0.00000 0.02532 0.02531 0.40928 D24 2.44807 0.00107 0.00000 0.00640 0.00613 2.45420 D25 0.94271 -0.00101 0.00000 -0.01589 -0.01590 0.92681 D26 -1.20626 -0.00099 0.00000 -0.01972 -0.01969 -1.22595 D27 2.96029 -0.00135 0.00000 -0.02094 -0.02091 2.93938 D28 -1.12472 -0.00078 0.00000 -0.01783 -0.01793 -1.14265 D29 3.00950 -0.00076 0.00000 -0.02166 -0.02172 2.98778 D30 0.89286 -0.00112 0.00000 -0.02288 -0.02294 0.86992 D31 -3.08726 -0.00109 0.00000 -0.02348 -0.02352 -3.11079 D32 1.04695 -0.00107 0.00000 -0.02732 -0.02731 1.01964 D33 -1.06969 -0.00143 0.00000 -0.02854 -0.02853 -1.09822 D34 0.69480 0.00288 0.00000 0.04877 0.04834 0.74313 D35 -2.27814 0.00333 0.00000 0.05109 0.05073 -2.22741 D36 -0.97859 0.00241 0.00000 0.05516 0.05512 -0.92347 D37 2.33166 0.00285 0.00000 0.05748 0.05751 2.38917 D38 2.58958 0.00331 0.00000 0.04532 0.04508 2.63466 D39 -0.38335 0.00376 0.00000 0.04765 0.04748 -0.33588 D40 0.04379 -0.00041 0.00000 -0.00713 -0.00741 0.03637 D41 3.01739 -0.00081 0.00000 -0.00881 -0.00914 3.00825 D42 -2.88987 0.00039 0.00000 -0.00248 -0.00264 -2.89251 D43 0.08373 -0.00001 0.00000 -0.00416 -0.00437 0.07936 Item Value Threshold Converged? Maximum Force 0.004854 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.133486 0.001800 NO RMS Displacement 0.037295 0.001200 NO Predicted change in Energy=-4.975759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351873 1.567571 0.197814 2 1 0 0.034472 1.799081 1.220829 3 6 0 -1.546792 0.555955 0.164471 4 1 0 -1.708836 0.465064 1.251990 5 1 0 -1.827814 1.522141 -0.276423 6 6 0 -1.458544 -0.627081 -0.535378 7 1 0 -1.876357 -1.551309 -0.101705 8 1 0 -1.293257 -0.663089 -1.617784 9 6 0 0.324159 -1.491917 0.392695 10 1 0 -0.177066 -1.332308 1.356172 11 6 0 1.355516 0.680685 -0.157560 12 1 0 2.177468 1.114902 -0.765551 13 6 0 1.363101 -0.698598 -0.058261 14 1 0 2.224603 -1.216066 -0.525263 15 1 0 0.212327 2.387357 -0.531688 16 1 0 0.254652 -2.513074 -0.014637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095856 0.000000 3 C 2.151606 2.271927 0.000000 4 H 2.563851 2.195380 1.103276 0.000000 5 H 2.231144 2.405528 1.098580 1.862153 0.000000 6 C 2.937971 3.346583 1.377370 2.109529 2.196036 7 H 3.844754 4.077435 2.149424 2.434403 3.078795 8 H 3.313411 3.985332 2.174116 3.111437 2.619205 9 C 3.065813 3.405934 2.783221 2.949785 3.763409 10 H 3.167154 3.141442 2.619511 2.363836 3.679431 11 C 1.385697 2.212673 2.922782 3.379878 3.294809 12 H 2.113238 3.001039 3.879108 4.426750 4.055536 13 C 2.494730 3.104791 3.176632 3.536618 3.893741 14 H 3.431995 4.115413 4.223649 4.632145 4.897120 15 H 1.106208 1.857152 2.633091 3.250781 2.230679 16 H 4.087328 4.491050 3.563175 3.785358 4.548423 6 7 8 9 10 6 C 0.000000 7 H 1.103104 0.000000 8 H 1.095545 1.851333 0.000000 9 C 2.187987 2.256154 2.710169 0.000000 10 H 2.391128 2.249657 3.246252 1.097720 0.000000 11 C 3.126008 3.928094 3.309680 2.467119 2.948276 12 H 4.038324 4.897231 3.991677 3.401734 4.004294 13 C 2.862592 3.350089 3.080522 1.382793 2.185022 14 H 3.729956 4.136382 3.724879 2.128480 3.053084 15 H 3.446542 4.478903 3.570939 3.989455 4.189456 16 H 2.600611 2.339609 2.896299 1.101595 1.860028 11 12 13 14 15 11 C 0.000000 12 H 1.110767 0.000000 13 C 1.382873 2.110032 0.000000 14 H 2.118533 2.343795 1.108174 0.000000 15 H 2.087961 2.352788 3.327391 4.127221 0.000000 16 H 3.381187 4.174123 2.126708 2.413229 4.927814 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 0.456837 1.543142 0.171165 2 1 0 0.159366 1.813614 1.190604 3 6 0 -1.509903 0.670711 0.156696 4 1 0 -1.675515 0.609511 1.245752 5 1 0 -1.721564 1.647325 -0.299704 6 6 0 -1.508835 -0.526875 -0.523698 7 1 0 -1.991180 -1.411354 -0.074390 8 1 0 -1.349126 -0.592377 -1.605559 9 6 0 0.209049 -1.502786 0.416386 10 1 0 -0.277091 -1.291730 1.377694 11 6 0 1.393078 0.580487 -0.170746 12 1 0 2.242765 0.944300 -0.786762 13 6 0 1.301424 -0.793944 -0.048778 14 1 0 2.122268 -1.379762 -0.508214 15 1 0 0.375046 2.358841 -0.571561 16 1 0 0.065133 -2.522782 0.025991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392432 3.6625533 2.2546603 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 123.2051458398 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= 9.695263 Diff= 0.536D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.328041 Diff=-0.537D+01 RMSDP= 0.595D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.961263 Diff=-0.367D+00 RMSDP= 0.260D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.911854 Diff=-0.494D-01 RMSDP= 0.322D-03. It= 5 PL= 0.659D-03 DiagD=F ESCF= 3.924634 Diff= 0.128D-01 RMSDP= 0.185D-03. It= 6 PL= 0.319D-03 DiagD=F ESCF= 3.924442 Diff=-0.192D-03 RMSDP= 0.228D-03. It= 7 PL= 0.129D-03 DiagD=F ESCF= 3.924247 Diff=-0.195D-03 RMSDP= 0.676D-04. It= 8 PL= 0.866D-04 DiagD=F ESCF= 3.924297 Diff= 0.497D-04 RMSDP= 0.531D-04. 3-point extrapolation. It= 9 PL= 0.612D-04 DiagD=F ESCF= 3.924283 Diff=-0.135D-04 RMSDP= 0.143D-03. It= 10 PL= 0.239D-03 DiagD=F ESCF= 3.924278 Diff=-0.555D-05 RMSDP= 0.598D-04. It= 11 PL= 0.682D-04 DiagD=F ESCF= 3.924289 Diff= 0.114D-04 RMSDP= 0.470D-04. It= 12 PL= 0.497D-04 DiagD=F ESCF= 3.924279 Diff=-0.105D-04 RMSDP= 0.138D-03. It= 13 PL= 0.648D-05 DiagD=F ESCF= 3.924225 Diff=-0.537D-04 RMSDP= 0.783D-05. 4-point extrapolation. It= 14 PL= 0.330D-05 DiagD=F ESCF= 3.924262 Diff= 0.369D-04 RMSDP= 0.619D-05. It= 15 PL= 0.330D-05 DiagD=F ESCF= 3.924263 Diff= 0.143D-05 RMSDP= 0.293D-04. It= 16 PL= 0.348D-05 DiagD=F ESCF= 3.924259 Diff=-0.392D-05 RMSDP= 0.171D-05. It= 17 PL= 0.184D-05 DiagD=F ESCF= 3.924262 Diff= 0.203D-05 RMSDP= 0.130D-05. 3-point extrapolation. It= 18 PL= 0.105D-05 DiagD=F ESCF= 3.924261 Diff=-0.827D-08 RMSDP= 0.253D-05. It= 19 PL= 0.309D-05 DiagD=F ESCF= 3.924261 Diff=-0.782D-08 RMSDP= 0.160D-05. It= 20 PL= 0.127D-05 DiagD=F ESCF= 3.924261 Diff= 0.144D-07 RMSDP= 0.125D-05. It= 21 PL= 0.706D-06 DiagD=F ESCF= 3.924261 Diff=-0.754D-08 RMSDP= 0.288D-05. It= 22 PL= 0.454D-06 DiagD=F ESCF= 3.924261 Diff=-0.251D-07 RMSDP= 0.374D-06. 4-point extrapolation. It= 23 PL= 0.306D-06 DiagD=F ESCF= 3.924261 Diff= 0.140D-07 RMSDP= 0.295D-06. It= 24 PL= 0.477D-06 DiagD=F ESCF= 3.924261 Diff=-0.341D-10 RMSDP= 0.142D-05. It= 25 PL= 0.194D-06 DiagD=F ESCF= 3.924261 Diff=-0.662D-08 RMSDP= 0.138D-06. It= 26 PL= 0.143D-06 DiagD=F ESCF= 3.924261 Diff= 0.570D-08 RMSDP= 0.107D-06. 3-point extrapolation. It= 27 PL= 0.952D-07 DiagD=F ESCF= 3.924261 Diff=-0.558D-10 RMSDP= 0.217D-06. It= 28 PL= 0.343D-06 DiagD=F ESCF= 3.924261 Diff=-0.483D-10 RMSDP= 0.129D-06. It= 29 PL= 0.116D-06 DiagD=F ESCF= 3.924261 Diff= 0.995D-10 RMSDP= 0.101D-06. It= 30 PL= 0.907D-07 DiagD=F ESCF= 3.924261 Diff=-0.536D-10 RMSDP= 0.240D-06. It= 31 PL= 0.289D-07 DiagD=F ESCF= 3.924261 Diff=-0.173D-09 RMSDP= 0.301D-07. Energy= 0.144216777856 NIter= 32. Dipole moment= -0.240359 0.014231 -0.010518 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003697520 -0.002206385 0.002090429 2 1 0.001028918 -0.005292753 0.001884821 3 6 0.004602408 0.003485334 -0.003688723 4 1 -0.002052099 0.003853472 -0.000132770 5 1 -0.002706388 -0.002617162 -0.004143109 6 6 0.006904949 -0.006979388 0.007049310 7 1 -0.001962567 0.000317810 -0.002023485 8 1 0.001549934 0.001612289 0.000044405 9 6 -0.004410886 0.002691067 -0.003179100 10 1 -0.000876929 0.003124055 -0.001142046 11 6 0.003483838 -0.000452716 -0.001109582 12 1 -0.002535748 -0.001320327 -0.004102354 13 6 0.001780411 0.000106432 0.002714089 14 1 -0.002574625 0.000304349 -0.004244950 15 1 0.000190086 0.004850645 0.005697424 16 1 0.001276220 -0.001476722 0.004285642 ------------------------------------------------------------------- Cartesian Forces: Max 0.007049310 RMS 0.003268298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005553011 RMS 0.001789468 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.04362 -0.00190 0.01161 0.01450 0.01973 Eigenvalues --- 0.02128 0.02199 0.03992 0.04029 0.04513 Eigenvalues --- 0.04918 0.05349 0.06251 0.06586 0.06852 Eigenvalues --- 0.07530 0.07782 0.08397 0.08604 0.08917 Eigenvalues --- 0.09759 0.10463 0.11271 0.15733 0.15884 Eigenvalues --- 0.18679 0.19967 0.21947 0.32630 0.32652 Eigenvalues --- 0.33605 0.33608 0.33626 0.33631 0.33671 Eigenvalues --- 0.33676 0.33841 0.33845 0.36664 0.37078 Eigenvalues --- 0.39145 0.558331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01078 0.49778 -0.05150 -0.00695 -0.00276 R6 R7 R8 R9 R10 1 -0.00716 -0.09958 -0.00534 -0.00528 0.51487 R11 R12 R13 R14 R15 1 -0.01208 -0.05182 -0.00660 0.00124 0.02402 R16 A1 A2 A3 A4 1 0.00106 -0.13244 0.03122 0.01724 0.00712 A5 A6 A7 A8 A9 1 -0.01542 0.01905 -0.00391 -0.09400 -0.02900 A10 A11 A12 A13 A14 1 -0.01292 0.01181 0.05022 0.01309 0.03902 A15 A16 A17 A18 A19 1 -0.04881 -0.00996 -0.10246 0.01734 -0.11416 A20 A21 A22 A23 A24 1 0.01882 -0.04608 0.05317 0.01262 -0.00895 A25 A26 A27 A28 A29 1 0.00173 0.01204 -0.01841 0.02246 -0.00298 A30 D1 D2 D3 D4 1 -0.02562 -0.01216 -0.03292 -0.01132 -0.02250 D5 D6 D7 D8 D9 1 -0.04327 -0.02166 -0.00536 -0.02613 -0.00452 D10 D11 D12 D13 D14 1 -0.23486 -0.20494 -0.08101 -0.05108 -0.07764 D15 D16 D17 D18 D19 1 -0.04772 -0.19268 -0.05219 -0.04861 -0.17522 D20 D21 D22 D23 D24 1 -0.03474 -0.03116 -0.31316 -0.17268 -0.16910 D25 D26 D27 D28 D29 1 -0.00465 -0.03111 -0.00958 -0.01389 -0.04034 D30 D31 D32 D33 D34 1 -0.01881 0.02253 -0.00392 0.01761 0.00614 D35 D36 D37 D38 D39 1 0.05332 0.11744 0.16462 -0.04164 0.00554 D40 D41 D42 D43 1 0.01272 -0.03219 0.04058 -0.00433 RFO step: Lambda0=4.457054773D-04 Lambda=-1.60552291D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03638425 RMS(Int)= 0.00065768 Iteration 2 RMS(Cart)= 0.00082330 RMS(Int)= 0.00022316 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00022316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07087 0.00034 0.00000 0.00008 0.00008 2.07095 R2 4.06595 -0.00271 0.00000 0.04654 0.04639 4.11234 R3 2.61859 0.00204 0.00000 0.00074 0.00075 2.61934 R4 2.09043 -0.00019 0.00000 -0.00087 -0.00087 2.08955 R5 2.08489 -0.00015 0.00000 -0.00050 -0.00050 2.08439 R6 2.07601 0.00005 0.00000 -0.00114 -0.00114 2.07488 R7 2.60285 -0.00010 0.00000 -0.00256 -0.00268 2.60017 R8 2.08456 -0.00032 0.00000 0.00059 0.00059 2.08516 R9 2.07028 0.00014 0.00000 0.00094 0.00094 2.07122 R10 4.13470 -0.00555 0.00000 -0.06335 -0.06323 4.07147 R11 2.07439 -0.00015 0.00000 0.00042 0.00042 2.07481 R12 2.61310 -0.00080 0.00000 -0.00636 -0.00626 2.60684 R13 2.08171 -0.00030 0.00000 0.00027 0.00027 2.08199 R14 2.09904 -0.00015 0.00000 -0.00058 -0.00058 2.09846 R15 2.61325 -0.00170 0.00000 0.00198 0.00206 2.61531 R16 2.09415 -0.00035 0.00000 -0.00134 -0.00134 2.09280 A1 1.42852 0.00143 0.00000 0.00576 0.00588 1.43440 A2 2.19494 -0.00019 0.00000 0.00482 0.00475 2.19969 A3 2.00703 -0.00046 0.00000 -0.00463 -0.00469 2.00234 A4 1.91160 -0.00099 0.00000 -0.02173 -0.02237 1.88923 A5 1.79968 0.00020 0.00000 -0.00070 -0.00022 1.79946 A6 1.97856 0.00032 0.00000 0.00781 0.00786 1.98642 A7 1.72447 -0.00008 0.00000 -0.01150 -0.01144 1.71303 A8 1.38823 0.00171 0.00000 0.01280 0.01323 1.40146 A9 1.93389 -0.00001 0.00000 0.00003 -0.00063 1.93326 A10 2.01582 0.00006 0.00000 -0.00047 -0.00045 2.01537 A11 2.02584 -0.00051 0.00000 -0.00194 -0.00184 2.02400 A12 2.17471 -0.00015 0.00000 0.00197 0.00190 2.17661 A13 2.08933 -0.00054 0.00000 -0.00565 -0.00575 2.08358 A14 2.14112 0.00006 0.00000 -0.00110 -0.00110 2.14002 A15 1.74790 0.00100 0.00000 0.01016 0.00994 1.75783 A16 2.00207 0.00014 0.00000 0.00160 0.00159 2.00366 A17 1.38032 0.00080 0.00000 0.01425 0.01458 1.39491 A18 1.85789 -0.00086 0.00000 -0.00923 -0.00926 1.84862 A19 1.51356 0.00066 0.00000 0.00833 0.00869 1.52226 A20 1.82045 -0.00095 0.00000 -0.00794 -0.00859 1.81186 A21 1.72961 0.00086 0.00000 0.01134 0.01146 1.74107 A22 2.14824 -0.00006 0.00000 -0.00105 -0.00107 2.14717 A23 2.01586 -0.00015 0.00000 -0.00149 -0.00162 2.01425 A24 2.04725 0.00001 0.00000 -0.00184 -0.00168 2.04557 A25 2.01102 0.00049 0.00000 0.00789 0.00823 2.01925 A26 2.24455 -0.00068 0.00000 -0.00785 -0.00843 2.23612 A27 2.00992 0.00008 0.00000 0.00014 0.00037 2.01029 A28 2.20373 -0.00006 0.00000 -0.00378 -0.00428 2.19945 A29 2.04163 -0.00022 0.00000 0.00139 0.00159 2.04322 A30 2.02611 0.00022 0.00000 0.00196 0.00224 2.02835 D1 -0.33569 0.00305 0.00000 0.05989 0.05988 -0.27580 D2 1.66237 0.00327 0.00000 0.06204 0.06197 1.72434 D3 -2.47053 0.00368 0.00000 0.06841 0.06844 -2.40208 D4 1.84845 0.00325 0.00000 0.06532 0.06522 1.91366 D5 -2.43668 0.00348 0.00000 0.06746 0.06731 -2.36937 D6 -0.28639 0.00389 0.00000 0.07383 0.07378 -0.21261 D7 -2.32335 0.00326 0.00000 0.06351 0.06356 -2.25980 D8 -0.32530 0.00348 0.00000 0.06566 0.06565 -0.25965 D9 1.82499 0.00389 0.00000 0.07203 0.07212 1.89711 D10 -2.13682 -0.00232 0.00000 -0.06129 -0.06136 -2.19819 D11 1.21759 -0.00171 0.00000 -0.06268 -0.06273 1.15486 D12 2.50550 -0.00336 0.00000 -0.05449 -0.05409 2.45141 D13 -0.42328 -0.00276 0.00000 -0.05588 -0.05546 -0.47873 D14 0.50628 -0.00318 0.00000 -0.04438 -0.04416 0.46213 D15 -2.42249 -0.00257 0.00000 -0.04576 -0.04552 -2.46801 D16 2.30843 0.00047 0.00000 -0.00394 -0.00416 2.30426 D17 -1.18769 -0.00066 0.00000 -0.02108 -0.02121 -1.20889 D18 0.85723 -0.00094 0.00000 -0.02541 -0.02578 0.83145 D19 0.36057 0.00089 0.00000 0.01177 0.01179 0.37236 D20 -3.13555 -0.00024 0.00000 -0.00537 -0.00525 -3.14080 D21 -1.09063 -0.00052 0.00000 -0.00970 -0.00982 -1.10045 D22 -2.37779 0.00260 0.00000 0.01322 0.01311 -2.36468 D23 0.40928 0.00146 0.00000 -0.00391 -0.00393 0.40535 D24 2.45420 0.00118 0.00000 -0.00824 -0.00850 2.44569 D25 0.92681 -0.00145 0.00000 -0.02756 -0.02743 0.89938 D26 -1.22595 -0.00146 0.00000 -0.02791 -0.02775 -1.25370 D27 2.93938 -0.00149 0.00000 -0.02767 -0.02746 2.91192 D28 -1.14265 -0.00085 0.00000 -0.02195 -0.02203 -1.16468 D29 2.98778 -0.00087 0.00000 -0.02230 -0.02235 2.96543 D30 0.86992 -0.00090 0.00000 -0.02206 -0.02206 0.84786 D31 -3.11079 -0.00126 0.00000 -0.02781 -0.02786 -3.13865 D32 1.01964 -0.00128 0.00000 -0.02817 -0.02819 0.99146 D33 -1.09822 -0.00131 0.00000 -0.02793 -0.02789 -1.12611 D34 0.74313 0.00243 0.00000 0.04961 0.04972 0.79285 D35 -2.22741 0.00287 0.00000 0.05244 0.05267 -2.17474 D36 -0.92347 0.00228 0.00000 0.04505 0.04516 -0.87831 D37 2.38917 0.00272 0.00000 0.04788 0.04810 2.43728 D38 2.63466 0.00288 0.00000 0.05751 0.05742 2.69208 D39 -0.33588 0.00332 0.00000 0.06034 0.06037 -0.27551 D40 0.03637 -0.00001 0.00000 0.00449 0.00484 0.04121 D41 3.00825 -0.00048 0.00000 0.00164 0.00187 3.01011 D42 -2.89251 0.00056 0.00000 0.00232 0.00267 -2.88984 D43 0.07936 0.00009 0.00000 -0.00053 -0.00030 0.07906 Item Value Threshold Converged? Maximum Force 0.005553 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.139807 0.001800 NO RMS Displacement 0.036608 0.001200 NO Predicted change in Energy=-4.575205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368655 1.572358 0.230658 2 1 0 0.051951 1.759319 1.263006 3 6 0 -1.549872 0.549150 0.141513 4 1 0 -1.736216 0.471543 1.225898 5 1 0 -1.829105 1.506314 -0.318291 6 6 0 -1.436234 -0.642440 -0.537045 7 1 0 -1.868564 -1.558241 -0.098946 8 1 0 -1.250373 -0.692411 -1.616055 9 6 0 0.315023 -1.473556 0.403343 10 1 0 -0.177226 -1.283296 1.366138 11 6 0 1.353442 0.683876 -0.171890 12 1 0 2.157093 1.111604 -0.807746 13 6 0 1.347934 -0.696980 -0.079351 14 1 0 2.183504 -1.224177 -0.579710 15 1 0 0.229442 2.426436 -0.457705 16 1 0 0.250049 -2.510184 0.035907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095900 0.000000 3 C 2.176154 2.299585 0.000000 4 H 2.575418 2.203925 1.103013 0.000000 5 H 2.266242 2.470401 1.097977 1.861155 0.000000 6 C 2.958433 3.350123 1.375951 2.106873 2.195300 7 H 3.861922 4.068108 2.144874 2.427499 3.072649 8 H 3.340775 3.999502 2.172606 3.109265 2.617922 9 C 3.051277 3.355549 2.763644 2.944076 3.741345 10 H 3.121228 3.052977 2.596482 2.351505 3.653482 11 C 1.386093 2.215713 2.923287 3.397776 3.290356 12 H 2.118748 3.023106 3.867692 4.438833 4.035485 13 C 2.490982 3.084623 3.162104 3.546984 3.873651 14 H 3.430887 4.103702 4.195587 4.636798 4.860551 15 H 1.105745 1.854020 2.655037 3.243444 2.259131 16 H 4.088905 4.446760 3.551111 3.775185 4.536584 6 7 8 9 10 6 C 0.000000 7 H 1.103418 0.000000 8 H 1.096040 1.852955 0.000000 9 C 2.154527 2.242213 2.671820 0.000000 10 H 2.370212 2.254482 3.224013 1.097944 0.000000 11 C 3.110425 3.926032 3.280187 2.462462 2.928863 12 H 4.007736 4.882252 3.939373 3.397501 3.988780 13 C 2.822065 3.329867 3.018721 1.379481 2.181586 14 H 3.666435 4.094141 3.626059 2.125984 3.059880 15 H 3.492673 4.517520 3.641268 3.994829 4.153780 16 H 2.580755 2.326564 2.878288 1.101739 1.859390 11 12 13 14 15 11 C 0.000000 12 H 1.110459 0.000000 13 C 1.383964 2.110989 0.000000 14 H 2.120374 2.347035 1.107463 0.000000 15 H 2.093223 2.359481 3.339147 4.142490 0.000000 16 H 3.385657 4.179224 2.122815 2.402300 4.961279 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 0.584309 1.509645 0.194575 2 1 0 0.299843 1.765406 1.221543 3 6 0 -1.462326 0.773206 0.126832 4 1 0 -1.656029 0.749646 1.212447 5 1 0 -1.600813 1.749318 -0.356472 6 6 0 -1.523648 -0.438334 -0.522515 7 1 0 -2.083269 -1.271009 -0.063159 8 1 0 -1.348888 -0.540769 -1.599673 9 6 0 0.090446 -1.491318 0.440767 10 1 0 -0.367360 -1.208554 1.397814 11 6 0 1.429335 0.478443 -0.184643 12 1 0 2.285333 0.769779 -0.829244 13 6 0 1.224076 -0.884413 -0.058751 14 1 0 1.973606 -1.539000 -0.544749 15 1 0 0.569033 2.357983 -0.514481 16 1 0 -0.124613 -2.516187 0.098390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3432706 3.6853489 2.2730148 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 123.3990943748 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= 9.689392 Diff= 0.535D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.235049 Diff=-0.545D+01 RMSDP= 0.614D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.851761 Diff=-0.383D+00 RMSDP= 0.281D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.796287 Diff=-0.555D-01 RMSDP= 0.431D-03. It= 5 PL= 0.651D-03 DiagD=F ESCF= 3.809992 Diff= 0.137D-01 RMSDP= 0.261D-03. It= 6 PL= 0.310D-03 DiagD=F ESCF= 3.809617 Diff=-0.375D-03 RMSDP= 0.328D-03. It= 7 PL= 0.121D-03 DiagD=F ESCF= 3.809213 Diff=-0.404D-03 RMSDP= 0.959D-04. It= 8 PL= 0.845D-04 DiagD=F ESCF= 3.809317 Diff= 0.104D-03 RMSDP= 0.750D-04. 3-point extrapolation. It= 9 PL= 0.623D-04 DiagD=F ESCF= 3.809290 Diff=-0.270D-04 RMSDP= 0.215D-03. It= 10 PL= 0.259D-03 DiagD=F ESCF= 3.809281 Diff=-0.969D-05 RMSDP= 0.836D-04. It= 11 PL= 0.694D-04 DiagD=F ESCF= 3.809301 Diff= 0.202D-04 RMSDP= 0.654D-04. It= 12 PL= 0.521D-04 DiagD=F ESCF= 3.809280 Diff=-0.205D-04 RMSDP= 0.202D-03. It= 13 PL= 0.769D-05 DiagD=F ESCF= 3.809167 Diff=-0.113D-03 RMSDP= 0.783D-05. It= 14 PL= 0.367D-05 DiagD=F ESCF= 3.809248 Diff= 0.812D-04 RMSDP= 0.607D-05. 3-point extrapolation. It= 15 PL= 0.280D-05 DiagD=F ESCF= 3.809248 Diff=-0.178D-06 RMSDP= 0.151D-04. It= 16 PL= 0.107D-04 DiagD=F ESCF= 3.809248 Diff=-0.873D-07 RMSDP= 0.695D-05. It= 17 PL= 0.317D-05 DiagD=F ESCF= 3.809248 Diff= 0.175D-06 RMSDP= 0.543D-05. It= 18 PL= 0.253D-05 DiagD=F ESCF= 3.809248 Diff=-0.142D-06 RMSDP= 0.187D-04. It= 19 PL= 0.101D-05 DiagD=F ESCF= 3.809247 Diff=-0.956D-06 RMSDP= 0.315D-06. It= 20 PL= 0.451D-06 DiagD=F ESCF= 3.809248 Diff= 0.732D-06 RMSDP= 0.203D-06. It= 21 PL= 0.284D-06 DiagD=F ESCF= 3.809248 Diff=-0.220D-09 RMSDP= 0.372D-06. It= 22 PL= 0.696D-07 DiagD=F ESCF= 3.809248 Diff=-0.453D-09 RMSDP= 0.562D-07. Energy= 0.139990009739 NIter= 23. Dipole moment= -0.246798 0.015769 -0.009192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001596255 -0.003494130 0.000458807 2 1 0.000247865 -0.006314924 0.001003403 3 6 0.003470521 0.004936281 -0.002141685 4 1 -0.001997418 0.004166978 0.000014541 5 1 -0.000471489 -0.002217686 -0.003914280 6 6 0.004378274 -0.006535186 0.004958191 7 1 -0.002093570 -0.000197907 -0.002239729 8 1 0.001298700 0.001505296 0.000126582 9 6 -0.003544133 -0.000272063 -0.000932623 10 1 -0.000414432 0.002574431 -0.000362473 11 6 0.000621190 0.003063364 -0.000633733 12 1 -0.002870043 -0.000888817 -0.003567616 13 6 0.004093677 0.000661372 0.001604531 14 1 -0.002014783 0.000366206 -0.003825712 15 1 0.000261553 0.004062627 0.005536849 16 1 0.000630344 -0.001415842 0.003914949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006535186 RMS 0.002866899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004036271 RMS 0.001648805 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.04397 -0.00050 0.01287 0.01434 0.02049 Eigenvalues --- 0.02119 0.02202 0.04029 0.04047 0.04523 Eigenvalues --- 0.04949 0.05439 0.06350 0.06687 0.06850 Eigenvalues --- 0.07586 0.07798 0.08340 0.08593 0.08884 Eigenvalues --- 0.09720 0.10419 0.11191 0.15732 0.15879 Eigenvalues --- 0.18676 0.19880 0.21912 0.32630 0.32653 Eigenvalues --- 0.33605 0.33608 0.33626 0.33631 0.33671 Eigenvalues --- 0.33681 0.33841 0.33845 0.36660 0.37208 Eigenvalues --- 0.39196 0.558271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01089 0.48654 -0.05406 -0.00698 -0.00249 R6 R7 R8 R9 R10 1 -0.00716 -0.09801 -0.00526 -0.00539 0.51999 R11 R12 R13 R14 R15 1 -0.01181 -0.04991 -0.00657 0.00097 0.02476 R16 A1 A2 A3 A4 1 0.00116 -0.13226 0.02864 0.01698 0.00746 A5 A6 A7 A8 A9 1 -0.01478 0.01876 -0.00420 -0.09410 -0.02841 A10 A11 A12 A13 A14 1 -0.01327 0.01262 0.04971 0.01621 0.03795 A15 A16 A17 A18 A19 1 -0.04811 -0.00987 -0.10061 0.01507 -0.11142 A20 A21 A22 A23 A24 1 0.01462 -0.04567 0.05254 0.01271 -0.00632 A25 A26 A27 A28 A29 1 0.00186 0.01058 -0.01710 0.01998 -0.00127 A30 D1 D2 D3 D4 1 -0.02484 -0.00371 -0.02415 -0.00442 -0.01360 D5 D6 D7 D8 D9 1 -0.03404 -0.01430 0.00378 -0.01667 0.00307 D10 D11 D12 D13 D14 1 -0.24222 -0.21233 -0.08764 -0.05775 -0.08464 D15 D16 D17 D18 D19 1 -0.05475 -0.18990 -0.05038 -0.04951 -0.17319 D20 D21 D22 D23 D24 1 -0.03367 -0.03280 -0.31049 -0.17098 -0.17010 D25 D26 D27 D28 D29 1 -0.00535 -0.03201 -0.01234 -0.01473 -0.04139 D30 D31 D32 D33 D34 1 -0.02173 0.02020 -0.00646 0.01321 0.01289 D35 D36 D37 D38 D39 1 0.05902 0.12393 0.17006 -0.03575 0.01038 D40 D41 D42 D43 1 0.01133 -0.03242 0.03918 -0.00458 RFO step: Lambda0=1.130911143D-04 Lambda=-1.48833751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.03783718 RMS(Int)= 0.00068689 Iteration 2 RMS(Cart)= 0.00085119 RMS(Int)= 0.00022910 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07095 -0.00020 0.00000 0.00033 0.00033 2.07128 R2 4.11234 -0.00404 0.00000 -0.05420 -0.05421 4.05813 R3 2.61934 -0.00161 0.00000 -0.00791 -0.00803 2.61131 R4 2.08955 -0.00034 0.00000 -0.00007 -0.00007 2.08948 R5 2.08439 0.00006 0.00000 0.00117 0.00117 2.08556 R6 2.07488 -0.00017 0.00000 0.00014 0.00014 2.07501 R7 2.60017 0.00166 0.00000 0.00441 0.00455 2.60472 R8 2.08516 0.00010 0.00000 -0.00015 -0.00015 2.08501 R9 2.07122 0.00003 0.00000 -0.00024 -0.00024 2.07097 R10 4.07147 -0.00199 0.00000 0.01080 0.01070 4.08216 R11 2.07481 0.00031 0.00000 0.00075 0.00075 2.07556 R12 2.60684 0.00258 0.00000 0.00311 0.00324 2.61008 R13 2.08199 -0.00001 0.00000 -0.00032 -0.00032 2.08167 R14 2.09846 -0.00038 0.00000 -0.00135 -0.00135 2.09711 R15 2.61531 -0.00012 0.00000 0.00394 0.00395 2.61927 R16 2.09280 0.00003 0.00000 -0.00053 -0.00053 2.09227 A1 1.43440 0.00013 0.00000 0.00753 0.00796 1.44236 A2 2.19969 -0.00002 0.00000 -0.00416 -0.00421 2.19548 A3 2.00234 -0.00008 0.00000 -0.00166 -0.00175 2.00060 A4 1.88923 0.00033 0.00000 -0.00306 -0.00396 1.88527 A5 1.79946 -0.00023 0.00000 0.00315 0.00341 1.80287 A6 1.98642 -0.00003 0.00000 0.00214 0.00236 1.98878 A7 1.71303 -0.00005 0.00000 -0.00758 -0.00755 1.70547 A8 1.40146 0.00059 0.00000 0.01217 0.01254 1.41400 A9 1.93326 0.00004 0.00000 0.00818 0.00775 1.94101 A10 2.01537 -0.00009 0.00000 -0.00088 -0.00090 2.01447 A11 2.02400 -0.00027 0.00000 -0.00045 -0.00033 2.02367 A12 2.17661 0.00015 0.00000 -0.00399 -0.00417 2.17244 A13 2.08358 -0.00017 0.00000 0.00154 0.00138 2.08496 A14 2.14002 -0.00009 0.00000 -0.00311 -0.00301 2.13702 A15 1.75783 0.00042 0.00000 0.00342 0.00286 1.76069 A16 2.00366 -0.00007 0.00000 0.00069 0.00078 2.00443 A17 1.39491 0.00128 0.00000 0.01948 0.01985 1.41475 A18 1.84862 -0.00069 0.00000 -0.01772 -0.01767 1.83096 A19 1.52226 0.00143 0.00000 0.01288 0.01275 1.53501 A20 1.81186 -0.00186 0.00000 -0.03053 -0.03092 1.78094 A21 1.74107 0.00083 0.00000 0.00841 0.00890 1.74997 A22 2.14717 -0.00040 0.00000 -0.00014 -0.00005 2.14712 A23 2.01425 -0.00036 0.00000 -0.00450 -0.00461 2.00964 A24 2.04557 0.00061 0.00000 0.00876 0.00878 2.05435 A25 2.01925 -0.00026 0.00000 0.00135 0.00164 2.02089 A26 2.23612 -0.00020 0.00000 -0.00486 -0.00555 2.23056 A27 2.01029 0.00037 0.00000 0.00374 0.00410 2.01440 A28 2.19945 -0.00072 0.00000 -0.01046 -0.01088 2.18858 A29 2.04322 0.00043 0.00000 0.00744 0.00769 2.05091 A30 2.02835 0.00025 0.00000 0.00319 0.00334 2.03169 D1 -0.27580 0.00328 0.00000 0.07141 0.07137 -0.20443 D2 1.72434 0.00324 0.00000 0.07241 0.07232 1.79667 D3 -2.40208 0.00360 0.00000 0.07267 0.07270 -2.32939 D4 1.91366 0.00332 0.00000 0.06913 0.06910 1.98277 D5 -2.36937 0.00328 0.00000 0.07013 0.07005 -2.29932 D6 -0.21261 0.00364 0.00000 0.07040 0.07042 -0.14219 D7 -2.25980 0.00332 0.00000 0.07181 0.07174 -2.18806 D8 -0.25965 0.00328 0.00000 0.07281 0.07269 -0.18696 D9 1.89711 0.00364 0.00000 0.07307 0.07307 1.97017 D10 -2.19819 -0.00270 0.00000 -0.05189 -0.05216 -2.25035 D11 1.15486 -0.00226 0.00000 -0.05375 -0.05386 1.10100 D12 2.45141 -0.00311 0.00000 -0.05776 -0.05789 2.39351 D13 -0.47873 -0.00267 0.00000 -0.05962 -0.05959 -0.53833 D14 0.46213 -0.00302 0.00000 -0.06089 -0.06089 0.40124 D15 -2.46801 -0.00258 0.00000 -0.06275 -0.06259 -2.53060 D16 2.30426 0.00089 0.00000 0.00040 0.00020 2.30446 D17 -1.20889 -0.00019 0.00000 -0.00223 -0.00232 -1.21121 D18 0.83145 -0.00080 0.00000 -0.02420 -0.02453 0.80692 D19 0.37236 0.00109 0.00000 0.00477 0.00477 0.37713 D20 -3.14080 0.00001 0.00000 0.00214 0.00225 -3.13855 D21 -1.10045 -0.00060 0.00000 -0.01982 -0.01996 -1.12041 D22 -2.36468 0.00173 0.00000 0.02019 0.02007 -2.34461 D23 0.40535 0.00065 0.00000 0.01756 0.01755 0.42290 D24 2.44569 0.00005 0.00000 -0.00441 -0.00466 2.44103 D25 0.89938 -0.00103 0.00000 -0.01771 -0.01774 0.88164 D26 -1.25370 -0.00079 0.00000 -0.01778 -0.01773 -1.27143 D27 2.91192 -0.00113 0.00000 -0.01989 -0.01986 2.89206 D28 -1.16468 -0.00096 0.00000 -0.02127 -0.02141 -1.18608 D29 2.96543 -0.00073 0.00000 -0.02133 -0.02140 2.94403 D30 0.84786 -0.00106 0.00000 -0.02345 -0.02353 0.82434 D31 -3.13865 -0.00124 0.00000 -0.02782 -0.02787 3.11667 D32 0.99146 -0.00100 0.00000 -0.02789 -0.02785 0.96360 D33 -1.12611 -0.00134 0.00000 -0.03000 -0.02999 -1.15609 D34 0.79285 0.00225 0.00000 0.04401 0.04354 0.83640 D35 -2.17474 0.00254 0.00000 0.04235 0.04198 -2.13276 D36 -0.87831 0.00187 0.00000 0.04888 0.04878 -0.82953 D37 2.43728 0.00216 0.00000 0.04722 0.04722 2.48449 D38 2.69208 0.00234 0.00000 0.03882 0.03855 2.73063 D39 -0.27551 0.00264 0.00000 0.03716 0.03698 -0.23853 D40 0.04121 -0.00037 0.00000 -0.00585 -0.00615 0.03506 D41 3.01011 -0.00064 0.00000 -0.00382 -0.00420 3.00592 D42 -2.88984 0.00014 0.00000 -0.00746 -0.00760 -2.89743 D43 0.07906 -0.00014 0.00000 -0.00543 -0.00564 0.07342 Item Value Threshold Converged? Maximum Force 0.004036 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.136538 0.001800 NO RMS Displacement 0.038006 0.001200 NO Predicted change in Energy=-4.415120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361219 1.556007 0.257083 2 1 0 0.052287 1.695383 1.299442 3 6 0 -1.536460 0.560614 0.116981 4 1 0 -1.752704 0.501088 1.197581 5 1 0 -1.804598 1.509689 -0.365795 6 6 0 -1.420108 -0.644370 -0.542073 7 1 0 -1.879158 -1.547931 -0.105947 8 1 0 -1.204173 -0.709438 -1.614528 9 6 0 0.323813 -1.472494 0.427133 10 1 0 -0.156083 -1.253168 1.390434 11 6 0 1.335731 0.682803 -0.187142 12 1 0 2.111768 1.121197 -0.848281 13 6 0 1.340434 -0.700526 -0.100358 14 1 0 2.155292 -1.224757 -0.636120 15 1 0 0.229520 2.446170 -0.385452 16 1 0 0.252722 -2.520952 0.096765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096073 0.000000 3 C 2.147468 2.282549 0.000000 4 H 2.542845 2.166727 1.103631 0.000000 5 H 2.254082 2.501103 1.098050 1.861213 0.000000 6 C 2.941672 3.321681 1.378360 2.109286 2.195194 7 H 3.845194 4.027988 2.147813 2.431801 3.069548 8 H 3.329508 3.981592 2.172917 3.110340 2.616174 9 C 3.033502 3.296983 2.773145 2.966570 3.748637 10 H 3.073037 2.957305 2.610925 2.379875 3.665423 11 C 1.381845 2.209633 2.890830 3.389529 3.252279 12 H 2.115493 3.030489 3.815174 4.416359 3.965052 13 C 2.485673 3.059272 3.148686 3.563148 3.853146 14 H 3.427705 4.086104 4.169381 4.649025 4.819855 15 H 1.105706 1.853095 2.631815 3.196647 2.239424 16 H 4.081552 4.389087 3.563373 3.790284 4.548911 6 7 8 9 10 6 C 0.000000 7 H 1.103339 0.000000 8 H 1.095911 1.853238 0.000000 9 C 2.160187 2.267806 2.661837 0.000000 10 H 2.388091 2.301093 3.228612 1.098341 0.000000 11 C 3.079287 3.913857 3.229067 2.458986 2.908993 12 H 3.960447 4.858271 3.864431 3.398632 3.973991 13 C 2.796222 3.329249 2.961050 1.381195 2.183446 14 H 3.623421 4.081949 3.536785 2.132181 3.074115 15 H 3.506742 4.525207 3.677495 4.003138 4.121598 16 H 2.593845 2.352185 2.886633 1.101572 1.856873 11 12 13 14 15 11 C 0.000000 12 H 1.109743 0.000000 13 C 1.386056 2.114952 0.000000 14 H 2.124158 2.355931 1.107182 0.000000 15 H 2.091051 2.347897 3.349195 4.152968 0.000000 16 H 3.393752 4.196953 2.129771 2.415991 4.990528 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 0.516792 1.517341 0.222153 2 1 0 0.226043 1.714567 1.260394 3 6 0 -1.476657 0.727469 0.104333 4 1 0 -1.696466 0.718023 1.185812 5 1 0 -1.642454 1.687608 -0.401986 6 6 0 -1.490795 -0.498899 -0.524711 7 1 0 -2.043215 -1.337175 -0.067019 8 1 0 -1.284607 -0.613061 -1.594980 9 6 0 0.155957 -1.484682 0.466677 10 1 0 -0.296339 -1.191650 1.423711 11 6 0 1.391686 0.534254 -0.199270 12 1 0 2.209202 0.870733 -0.870074 13 6 0 1.248544 -0.839086 -0.078445 14 1 0 2.001889 -1.460486 -0.600161 15 1 0 0.480122 2.400400 -0.442263 16 1 0 -0.027333 -2.527334 0.162141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3318827 3.7326766 2.3020930 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 123.6617368901 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= 9.484872 Diff= 0.515D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.102287 Diff=-0.538D+01 RMSDP= 0.595D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.734483 Diff=-0.368D+00 RMSDP= 0.260D-02. It= 4 PL= 0.145D-02 DiagD=F ESCF= 3.685026 Diff=-0.495D-01 RMSDP= 0.304D-03. It= 5 PL= 0.611D-03 DiagD=F ESCF= 3.697843 Diff= 0.128D-01 RMSDP= 0.163D-03. It= 6 PL= 0.311D-03 DiagD=F ESCF= 3.697687 Diff=-0.156D-03 RMSDP= 0.185D-03. It= 7 PL= 0.106D-03 DiagD=F ESCF= 3.697553 Diff=-0.134D-03 RMSDP= 0.504D-04. It= 8 PL= 0.676D-04 DiagD=F ESCF= 3.697591 Diff= 0.383D-04 RMSDP= 0.392D-04. 3-point extrapolation. It= 9 PL= 0.455D-04 DiagD=F ESCF= 3.697583 Diff=-0.739D-05 RMSDP= 0.935D-04. It= 10 PL= 0.164D-03 DiagD=F ESCF= 3.697579 Diff=-0.399D-05 RMSDP= 0.454D-04. It= 11 PL= 0.519D-04 DiagD=F ESCF= 3.697587 Diff= 0.789D-05 RMSDP= 0.353D-04. It= 12 PL= 0.363D-04 DiagD=F ESCF= 3.697581 Diff=-0.600D-05 RMSDP= 0.930D-04. It= 13 PL= 0.499D-05 DiagD=F ESCF= 3.697556 Diff=-0.252D-04 RMSDP= 0.714D-05. 4-point extrapolation. It= 14 PL= 0.261D-05 DiagD=F ESCF= 3.697572 Diff= 0.162D-04 RMSDP= 0.560D-05. It= 15 PL= 0.342D-05 DiagD=F ESCF= 3.697573 Diff= 0.617D-06 RMSDP= 0.281D-04. It= 16 PL= 0.304D-05 DiagD=F ESCF= 3.697570 Diff=-0.300D-05 RMSDP= 0.253D-05. It= 17 PL= 0.154D-05 DiagD=F ESCF= 3.697572 Diff= 0.204D-05 RMSDP= 0.195D-05. 3-point extrapolation. It= 18 PL= 0.873D-06 DiagD=F ESCF= 3.697572 Diff=-0.184D-07 RMSDP= 0.433D-05. It= 19 PL= 0.323D-05 DiagD=F ESCF= 3.697572 Diff=-0.118D-07 RMSDP= 0.230D-05. It= 20 PL= 0.107D-05 DiagD=F ESCF= 3.697572 Diff= 0.229D-07 RMSDP= 0.179D-05. It= 21 PL= 0.800D-06 DiagD=F ESCF= 3.697572 Diff=-0.155D-07 RMSDP= 0.498D-05. It= 22 PL= 0.495D-06 DiagD=F ESCF= 3.697572 Diff=-0.713D-07 RMSDP= 0.307D-06. It= 23 PL= 0.322D-06 DiagD=F ESCF= 3.697572 Diff= 0.479D-07 RMSDP= 0.240D-06. 3-point extrapolation. It= 24 PL= 0.208D-06 DiagD=F ESCF= 3.697572 Diff=-0.262D-09 RMSDP= 0.548D-06. It= 25 PL= 0.744D-06 DiagD=F ESCF= 3.697572 Diff=-0.187D-09 RMSDP= 0.281D-06. It= 26 PL= 0.244D-06 DiagD=F ESCF= 3.697572 Diff= 0.329D-09 RMSDP= 0.218D-06. It= 27 PL= 0.171D-06 DiagD=F ESCF= 3.697572 Diff=-0.221D-09 RMSDP= 0.527D-06. It= 28 PL= 0.579D-07 DiagD=F ESCF= 3.697572 Diff=-0.836D-09 RMSDP= 0.560D-07. Energy= 0.135885930409 NIter= 29. Dipole moment= -0.250772 0.007949 -0.004449 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003931176 -0.000109910 0.002154339 2 1 0.001037413 -0.005301821 0.001491689 3 6 0.002604251 0.003545322 -0.002106965 4 1 -0.002562515 0.003709454 -0.000482302 5 1 -0.000946493 -0.002169948 -0.004021765 6 6 0.004956696 -0.006369185 0.006384261 7 1 -0.000920545 0.000013292 -0.001688100 8 1 0.001029618 0.001465836 -0.000034703 9 6 -0.003574181 0.001370025 -0.002767868 10 1 -0.000431738 0.002729663 -0.000920188 11 6 0.004281882 -0.001636844 -0.002694777 12 1 -0.002169475 -0.001096511 -0.003114109 13 6 0.002377905 0.000617359 0.002121099 14 1 -0.002269901 0.000318994 -0.002942722 15 1 -0.000282909 0.003659029 0.005334547 16 1 0.000801169 -0.000744756 0.003287562 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384261 RMS 0.002826610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004126384 RMS 0.001560378 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- -0.04377 0.00018 0.01416 0.01494 0.02031 Eigenvalues --- 0.02127 0.02205 0.04064 0.04103 0.04530 Eigenvalues --- 0.04928 0.05452 0.06481 0.06712 0.06857 Eigenvalues --- 0.07673 0.07846 0.08339 0.08562 0.08789 Eigenvalues --- 0.09684 0.10324 0.11215 0.15738 0.15878 Eigenvalues --- 0.18681 0.19901 0.21872 0.32630 0.32654 Eigenvalues --- 0.33605 0.33608 0.33626 0.33632 0.33672 Eigenvalues --- 0.33687 0.33841 0.33845 0.36629 0.37337 Eigenvalues --- 0.39240 0.558221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01092 0.49892 -0.05201 -0.00698 -0.00278 R6 R7 R8 R9 R10 1 -0.00717 -0.09898 -0.00528 -0.00533 0.51876 R11 R12 R13 R14 R15 1 -0.01200 -0.05070 -0.00656 0.00127 0.02353 R16 A1 A2 A3 A4 1 0.00124 -0.13480 0.02949 0.01804 0.00894 A5 A6 A7 A8 A9 1 -0.01567 0.01879 -0.00121 -0.09861 -0.03133 A10 A11 A12 A13 A14 1 -0.01274 0.01339 0.05202 0.01764 0.03811 A15 A16 A17 A18 A19 1 -0.04861 -0.01048 -0.10692 0.01991 -0.11445 A20 A21 A22 A23 A24 1 0.02252 -0.04839 0.05074 0.01413 -0.00857 A25 A26 A27 A28 A29 1 0.00188 0.01096 -0.01771 0.02163 -0.00266 A30 D1 D2 D3 D4 1 -0.02513 -0.02088 -0.04123 -0.02303 -0.03055 D5 D6 D7 D8 D9 1 -0.05089 -0.03270 -0.01286 -0.03321 -0.01502 D10 D11 D12 D13 D14 1 -0.23014 -0.19878 -0.07415 -0.04279 -0.07101 D15 D16 D17 D18 D19 1 -0.03966 -0.18921 -0.04792 -0.04118 -0.17486 D20 D21 D22 D23 D24 1 -0.03357 -0.02682 -0.31602 -0.17473 -0.16799 D25 D26 D27 D28 D29 1 0.00049 -0.02730 -0.00832 -0.00690 -0.03469 D30 D31 D32 D33 D34 1 -0.01571 0.02880 0.00101 0.01999 0.00303 D35 D36 D37 D38 D39 1 0.04961 0.11396 0.16055 -0.04432 0.00227 D40 D41 D42 D43 1 0.01261 -0.03160 0.04188 -0.00233 RFO step: Lambda0=2.878222995D-04 Lambda=-1.31481887D-02. 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)= 0.03626116 RMS(Int)= 0.00066336 Iteration 2 RMS(Cart)= 0.00084531 RMS(Int)= 0.00020999 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00020999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07128 0.00045 0.00000 0.00070 0.00070 2.07198 R2 4.05813 -0.00190 0.00000 0.03382 0.03369 4.09182 R3 2.61131 0.00387 0.00000 0.00592 0.00588 2.61719 R4 2.08948 -0.00012 0.00000 -0.00085 -0.00085 2.08863 R5 2.08556 -0.00017 0.00000 -0.00041 -0.00041 2.08515 R6 2.07501 0.00012 0.00000 -0.00072 -0.00072 2.07430 R7 2.60472 0.00077 0.00000 -0.00010 -0.00015 2.60457 R8 2.08501 -0.00030 0.00000 0.00017 0.00017 2.08518 R9 2.07097 0.00015 0.00000 0.00092 0.00092 2.07190 R10 4.08216 -0.00413 0.00000 -0.04458 -0.04447 4.03769 R11 2.07556 -0.00007 0.00000 0.00049 0.00049 2.07605 R12 2.61008 -0.00006 0.00000 -0.00314 -0.00305 2.60703 R13 2.08167 -0.00033 0.00000 -0.00029 -0.00029 2.08138 R14 2.09711 -0.00010 0.00000 -0.00076 -0.00076 2.09635 R15 2.61927 -0.00183 0.00000 0.00143 0.00147 2.62074 R16 2.09227 -0.00040 0.00000 -0.00169 -0.00169 2.09059 A1 1.44236 0.00109 0.00000 0.00542 0.00556 1.44792 A2 2.19548 -0.00034 0.00000 -0.00007 -0.00014 2.19535 A3 2.00060 -0.00025 0.00000 -0.00244 -0.00249 1.99811 A4 1.88527 -0.00067 0.00000 -0.01792 -0.01866 1.86662 A5 1.80287 -0.00014 0.00000 -0.00319 -0.00271 1.80016 A6 1.98878 0.00043 0.00000 0.00964 0.00972 1.99850 A7 1.70547 0.00021 0.00000 -0.00717 -0.00707 1.69841 A8 1.41400 0.00141 0.00000 0.01127 0.01170 1.42569 A9 1.94101 -0.00046 0.00000 -0.00341 -0.00408 1.93693 A10 2.01447 0.00002 0.00000 -0.00089 -0.00090 2.01357 A11 2.02367 -0.00036 0.00000 -0.00002 0.00007 2.02375 A12 2.17244 -0.00008 0.00000 0.00062 0.00059 2.17303 A13 2.08496 -0.00042 0.00000 -0.00275 -0.00286 2.08210 A14 2.13702 0.00003 0.00000 -0.00267 -0.00264 2.13438 A15 1.76069 0.00111 0.00000 0.01099 0.01071 1.77140 A16 2.00443 0.00012 0.00000 0.00143 0.00146 2.00590 A17 1.41475 0.00062 0.00000 0.01479 0.01508 1.42983 A18 1.83096 -0.00104 0.00000 -0.01379 -0.01378 1.81718 A19 1.53501 0.00049 0.00000 0.00902 0.00925 1.54425 A20 1.78094 -0.00060 0.00000 -0.01082 -0.01137 1.76957 A21 1.74997 0.00051 0.00000 0.00815 0.00832 1.75829 A22 2.14712 -0.00013 0.00000 -0.00279 -0.00280 2.14432 A23 2.00964 0.00001 0.00000 -0.00026 -0.00036 2.00928 A24 2.05435 -0.00002 0.00000 0.00078 0.00093 2.05528 A25 2.02089 0.00069 0.00000 0.00947 0.00982 2.03071 A26 2.23056 -0.00089 0.00000 -0.01087 -0.01151 2.21905 A27 2.01440 0.00013 0.00000 0.00203 0.00230 2.01670 A28 2.18858 -0.00023 0.00000 -0.00732 -0.00783 2.18075 A29 2.05091 -0.00011 0.00000 0.00335 0.00358 2.05448 A30 2.03169 0.00028 0.00000 0.00367 0.00394 2.03563 D1 -0.20443 0.00306 0.00000 0.07005 0.07003 -0.13440 D2 1.79667 0.00317 0.00000 0.07080 0.07075 1.86742 D3 -2.32939 0.00355 0.00000 0.07531 0.07532 -2.25407 D4 1.98277 0.00299 0.00000 0.07034 0.07026 2.05303 D5 -2.29932 0.00309 0.00000 0.07110 0.07098 -2.22834 D6 -0.14219 0.00348 0.00000 0.07560 0.07555 -0.06664 D7 -2.18806 0.00310 0.00000 0.07134 0.07137 -2.11668 D8 -0.18696 0.00320 0.00000 0.07210 0.07209 -0.11486 D9 1.97017 0.00359 0.00000 0.07660 0.07666 2.04684 D10 -2.25035 -0.00195 0.00000 -0.05832 -0.05842 -2.30877 D11 1.10100 -0.00156 0.00000 -0.06265 -0.06268 1.03832 D12 2.39351 -0.00272 0.00000 -0.05192 -0.05165 2.34186 D13 -0.53833 -0.00234 0.00000 -0.05625 -0.05591 -0.59424 D14 0.40124 -0.00237 0.00000 -0.04203 -0.04184 0.35940 D15 -2.53060 -0.00199 0.00000 -0.04636 -0.04610 -2.57670 D16 2.30446 0.00014 0.00000 -0.00756 -0.00774 2.29673 D17 -1.21121 -0.00070 0.00000 -0.01990 -0.01999 -1.23120 D18 0.80692 -0.00113 0.00000 -0.03035 -0.03065 0.77626 D19 0.37713 0.00040 0.00000 0.00377 0.00380 0.38093 D20 -3.13855 -0.00043 0.00000 -0.00857 -0.00845 3.13619 D21 -1.12041 -0.00087 0.00000 -0.01902 -0.01912 -1.13953 D22 -2.34461 0.00159 0.00000 0.00479 0.00468 -2.33994 D23 0.42290 0.00075 0.00000 -0.00755 -0.00758 0.41532 D24 2.44103 0.00031 0.00000 -0.01800 -0.01824 2.42279 D25 0.88164 -0.00138 0.00000 -0.02552 -0.02540 0.85624 D26 -1.27143 -0.00130 0.00000 -0.02369 -0.02352 -1.29494 D27 2.89206 -0.00126 0.00000 -0.02376 -0.02357 2.86849 D28 -1.18608 -0.00095 0.00000 -0.02387 -0.02398 -1.21006 D29 2.94403 -0.00088 0.00000 -0.02204 -0.02209 2.92195 D30 0.82434 -0.00083 0.00000 -0.02211 -0.02214 0.80219 D31 3.11667 -0.00127 0.00000 -0.02941 -0.02945 3.08722 D32 0.96360 -0.00119 0.00000 -0.02758 -0.02756 0.93604 D33 -1.15609 -0.00115 0.00000 -0.02765 -0.02762 -1.18371 D34 0.83640 0.00180 0.00000 0.04464 0.04460 0.88100 D35 -2.13276 0.00218 0.00000 0.04630 0.04638 -2.08638 D36 -0.82953 0.00165 0.00000 0.04165 0.04169 -0.78784 D37 2.48449 0.00203 0.00000 0.04331 0.04347 2.52796 D38 2.73063 0.00202 0.00000 0.04796 0.04784 2.77847 D39 -0.23853 0.00240 0.00000 0.04962 0.04961 -0.18891 D40 0.03506 0.00010 0.00000 0.00497 0.00516 0.04022 D41 3.00592 -0.00032 0.00000 0.00331 0.00338 3.00930 D42 -2.89743 0.00042 0.00000 -0.00011 0.00015 -2.89729 D43 0.07342 0.00001 0.00000 -0.00177 -0.00163 0.07179 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.147601 0.001800 NO RMS Displacement 0.036513 0.001200 NO Predicted change in Energy=-3.915766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373565 1.553703 0.288967 2 1 0 0.067804 1.643318 1.338096 3 6 0 -1.539723 0.558864 0.093705 4 1 0 -1.786322 0.516557 1.168377 5 1 0 -1.797312 1.498825 -0.411272 6 6 0 -1.401427 -0.656369 -0.541696 7 1 0 -1.874386 -1.551752 -0.103342 8 1 0 -1.162433 -0.735522 -1.608799 9 6 0 0.320464 -1.455890 0.438688 10 1 0 -0.147308 -1.205723 1.400730 11 6 0 1.332717 0.684502 -0.203602 12 1 0 2.087843 1.121479 -0.888782 13 6 0 1.328942 -0.699946 -0.122345 14 1 0 2.117149 -1.232045 -0.687568 15 1 0 0.239947 2.474652 -0.307345 16 1 0 0.249986 -2.515340 0.145912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096445 0.000000 3 C 2.165296 2.304061 0.000000 4 H 2.552283 2.176277 1.103413 0.000000 5 H 2.281678 2.561216 1.097671 1.860178 0.000000 6 C 2.953814 3.313732 1.378278 2.109087 2.195131 7 H 3.853705 4.007283 2.146049 2.429593 3.067048 8 H 3.346843 3.982029 2.171705 3.109605 2.613322 9 C 3.013783 3.236952 2.763791 2.976833 3.733330 10 H 3.020225 2.857837 2.600173 2.388850 3.649719 11 C 1.384958 2.212729 2.890517 3.411589 3.240885 12 H 2.124302 3.051534 3.800138 4.427978 3.932535 13 C 2.482107 3.035497 3.140146 3.584789 3.832954 14 H 3.428425 4.070730 4.146138 4.662535 4.780900 15 H 1.105255 1.851547 2.645433 3.180827 2.261297 16 H 4.073432 4.330004 3.557599 3.792675 4.540419 6 7 8 9 10 6 C 0.000000 7 H 1.103428 0.000000 8 H 1.096400 1.854592 0.000000 9 C 2.136655 2.262819 2.628711 0.000000 10 H 2.376473 2.316196 3.210738 1.098599 0.000000 11 C 3.063950 3.911060 3.196376 2.453257 2.887440 12 H 3.931440 4.843794 3.811977 3.395385 3.956468 13 C 2.762729 3.314701 2.901338 1.379579 2.180569 14 H 3.568341 4.046713 3.442508 2.132285 3.080495 15 H 3.542926 4.552357 3.737067 4.001526 4.075862 16 H 2.579872 2.345972 2.870835 1.101417 1.856747 11 12 13 14 15 11 C 0.000000 12 H 1.109340 0.000000 13 C 1.386835 2.116824 0.000000 14 H 2.126666 2.362292 1.106290 0.000000 15 H 2.099892 2.363020 3.361280 4.172296 0.000000 16 H 3.396094 4.204137 2.128794 2.414091 5.010545 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 0.597351 1.489976 0.246104 2 1 0 0.310235 1.658587 1.290770 3 6 0 -1.445960 0.794097 0.075396 4 1 0 -1.694781 0.824162 1.149968 5 1 0 -1.557201 1.745913 -0.459911 6 6 0 -1.496187 -0.447524 -0.520847 7 1 0 -2.100133 -1.245577 -0.056180 8 1 0 -1.273472 -0.596150 -1.584050 9 6 0 0.084186 -1.469724 0.490499 10 1 0 -0.338553 -1.120494 1.442470 11 6 0 1.411465 0.468991 -0.215324 12 1 0 2.223742 0.763246 -0.911209 13 6 0 1.195828 -0.895274 -0.090447 14 1 0 1.892545 -1.559436 -0.635746 15 1 0 0.605592 2.401135 -0.379444 16 1 0 -0.148067 -2.514644 0.231037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374220 3.7472870 2.3209317 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 123.8131613681 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= 9.412824 Diff= 0.508D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 4.006627 Diff=-0.541D+01 RMSDP= 0.600D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.635238 Diff=-0.371D+00 RMSDP= 0.265D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.584358 Diff=-0.509D-01 RMSDP= 0.357D-03. It= 5 PL= 0.617D-03 DiagD=F ESCF= 3.597302 Diff= 0.129D-01 RMSDP= 0.211D-03. It= 6 PL= 0.283D-03 DiagD=F ESCF= 3.597054 Diff=-0.248D-03 RMSDP= 0.260D-03. It= 7 PL= 0.101D-03 DiagD=F ESCF= 3.596798 Diff=-0.256D-03 RMSDP= 0.753D-04. It= 8 PL= 0.667D-04 DiagD=F ESCF= 3.596863 Diff= 0.658D-04 RMSDP= 0.584D-04. 3-point extrapolation. It= 9 PL= 0.469D-04 DiagD=F ESCF= 3.596847 Diff=-0.165D-04 RMSDP= 0.150D-03. It= 10 PL= 0.181D-03 DiagD=F ESCF= 3.596839 Diff=-0.743D-05 RMSDP= 0.667D-04. It= 11 PL= 0.530D-04 DiagD=F ESCF= 3.596854 Diff= 0.150D-04 RMSDP= 0.517D-04. It= 12 PL= 0.385D-04 DiagD=F ESCF= 3.596842 Diff=-0.129D-04 RMSDP= 0.146D-03. It= 13 PL= 0.638D-05 DiagD=F ESCF= 3.596781 Diff=-0.606D-04 RMSDP= 0.777D-05. 4-point extrapolation. It= 14 PL= 0.302D-05 DiagD=F ESCF= 3.596822 Diff= 0.414D-04 RMSDP= 0.605D-05. It= 15 PL= 0.347D-05 DiagD=F ESCF= 3.596824 Diff= 0.132D-05 RMSDP= 0.297D-04. It= 16 PL= 0.271D-05 DiagD=F ESCF= 3.596820 Diff=-0.396D-05 RMSDP= 0.260D-05. It= 17 PL= 0.129D-05 DiagD=F ESCF= 3.596822 Diff= 0.224D-05 RMSDP= 0.198D-05. 3-point extrapolation. It= 18 PL= 0.979D-06 DiagD=F ESCF= 3.596822 Diff=-0.192D-07 RMSDP= 0.426D-05. It= 19 PL= 0.359D-05 DiagD=F ESCF= 3.596822 Diff=-0.134D-07 RMSDP= 0.237D-05. It= 20 PL= 0.122D-05 DiagD=F ESCF= 3.596822 Diff= 0.256D-07 RMSDP= 0.183D-05. It= 21 PL= 0.896D-06 DiagD=F ESCF= 3.596822 Diff=-0.162D-07 RMSDP= 0.485D-05. It= 22 PL= 0.461D-06 DiagD=F ESCF= 3.596822 Diff=-0.686D-07 RMSDP= 0.342D-06. It= 23 PL= 0.254D-06 DiagD=F ESCF= 3.596822 Diff= 0.449D-07 RMSDP= 0.265D-06. 3-point extrapolation. It= 24 PL= 0.185D-06 DiagD=F ESCF= 3.596822 Diff=-0.353D-09 RMSDP= 0.596D-06. It= 25 PL= 0.666D-06 DiagD=F ESCF= 3.596822 Diff=-0.206D-09 RMSDP= 0.312D-06. It= 26 PL= 0.213D-06 DiagD=F ESCF= 3.596822 Diff= 0.401D-09 RMSDP= 0.241D-06. It= 27 PL= 0.144D-06 DiagD=F ESCF= 3.596822 Diff=-0.268D-09 RMSDP= 0.635D-06. It= 28 PL= 0.534D-07 DiagD=F ESCF= 3.596822 Diff=-0.118D-08 RMSDP= 0.481D-07. Energy= 0.132183358830 NIter= 29. Dipole moment= -0.253623 0.007201 -0.002167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801493 -0.002860376 -0.000136221 2 1 0.000790252 -0.005857964 0.000532630 3 6 0.002110900 0.003873855 -0.001262651 4 1 -0.002326775 0.003836162 -0.000514684 5 1 0.000575520 -0.001988634 -0.003742373 6 6 0.003384080 -0.005441089 0.005285349 7 1 -0.000905349 -0.000262420 -0.001654518 8 1 0.000683324 0.001372629 -0.000010220 9 6 -0.003109577 -0.000344093 -0.001342352 10 1 -0.000118467 0.002292450 -0.000424983 11 6 0.000252529 0.002748016 -0.001147653 12 1 -0.002558834 -0.000621292 -0.002370025 13 6 0.003474904 0.001048072 0.001364667 14 1 -0.001750541 0.000267334 -0.002557836 15 1 -0.000074733 0.002672777 0.005058648 16 1 0.000374260 -0.000735428 0.002922221 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857964 RMS 0.002432316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003436953 RMS 0.001391779 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 Eigenvalues --- -0.04383 0.00188 0.01413 0.01473 0.02078 Eigenvalues --- 0.02120 0.02208 0.04077 0.04137 0.04542 Eigenvalues --- 0.04944 0.05538 0.06561 0.06726 0.06895 Eigenvalues --- 0.07721 0.07831 0.08324 0.08536 0.08731 Eigenvalues --- 0.09630 0.10270 0.11151 0.15740 0.15876 Eigenvalues --- 0.18701 0.19814 0.21824 0.32630 0.32656 Eigenvalues --- 0.33606 0.33609 0.33627 0.33632 0.33672 Eigenvalues --- 0.33690 0.33841 0.33845 0.36621 0.37441 Eigenvalues --- 0.39306 0.558041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01108 0.49479 -0.05422 -0.00711 -0.00274 R6 R7 R8 R9 R10 1 -0.00718 -0.09860 -0.00530 -0.00538 0.52254 R11 R12 R13 R14 R15 1 -0.01194 -0.05002 -0.00656 0.00106 0.02352 R16 A1 A2 A3 A4 1 0.00133 -0.13540 0.02734 0.01805 0.00999 A5 A6 A7 A8 A9 1 -0.01538 0.01812 -0.00035 -0.10011 -0.03134 A10 A11 A12 A13 A14 1 -0.01277 0.01415 0.05158 0.02039 0.03737 A15 A16 A17 A18 A19 1 -0.04814 -0.01056 -0.10827 0.01992 -0.11405 A20 A21 A22 A23 A24 1 0.02217 -0.04912 0.04995 0.01473 -0.00730 A25 A26 A27 A28 A29 1 0.00184 0.01003 -0.01676 0.02027 -0.00191 A30 D1 D2 D3 D4 1 -0.02455 -0.02006 -0.04038 -0.02392 -0.02952 D5 D6 D7 D8 D9 1 -0.04983 -0.03338 -0.01192 -0.03223 -0.01578 D10 D11 D12 D13 D14 1 -0.23087 -0.19909 -0.07433 -0.04255 -0.07148 D15 D16 D17 D18 D19 1 -0.03970 -0.18739 -0.04583 -0.03882 -0.17467 D20 D21 D22 D23 D24 1 -0.03311 -0.02610 -0.31649 -0.17493 -0.16792 D25 D26 D27 D28 D29 1 0.00159 -0.02635 -0.00885 -0.00500 -0.03293 D30 D31 D32 D33 D34 1 -0.01544 0.02976 0.00183 0.01932 0.00423 D35 D36 D37 D38 D39 1 0.05018 0.11523 0.16119 -0.04353 0.00243 D40 D41 D42 D43 1 0.01207 -0.03146 0.04178 -0.00175 RFO step: Lambda0=1.389381314D-04 Lambda=-1.14204846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.03717066 RMS(Int)= 0.00065705 Iteration 2 RMS(Cart)= 0.00084485 RMS(Int)= 0.00020544 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00020544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07198 -0.00019 0.00000 -0.00012 -0.00012 2.07186 R2 4.09182 -0.00293 0.00000 -0.02150 -0.02154 4.07028 R3 2.61719 -0.00203 0.00000 -0.00950 -0.00961 2.60759 R4 2.08863 -0.00049 0.00000 -0.00144 -0.00144 2.08719 R5 2.08515 -0.00013 0.00000 0.00019 0.00019 2.08534 R6 2.07430 -0.00012 0.00000 -0.00030 -0.00030 2.07400 R7 2.60457 0.00101 0.00000 0.00143 0.00151 2.60608 R8 2.08518 -0.00006 0.00000 -0.00036 -0.00036 2.08482 R9 2.07190 0.00006 0.00000 0.00027 0.00027 2.07216 R10 4.03769 -0.00219 0.00000 -0.00152 -0.00152 4.03617 R11 2.07605 0.00020 0.00000 0.00062 0.00062 2.07667 R12 2.60703 0.00192 0.00000 0.00215 0.00224 2.60927 R13 2.08138 -0.00009 0.00000 -0.00050 -0.00050 2.08087 R14 2.09635 -0.00052 0.00000 -0.00232 -0.00232 2.09403 R15 2.62074 -0.00074 0.00000 0.00255 0.00255 2.62328 R16 2.09059 -0.00007 0.00000 -0.00106 -0.00106 2.08953 A1 1.44792 0.00019 0.00000 0.00593 0.00623 1.45415 A2 2.19535 -0.00033 0.00000 -0.00651 -0.00653 2.18882 A3 1.99811 0.00016 0.00000 0.00149 0.00145 1.99956 A4 1.86662 0.00052 0.00000 -0.00620 -0.00707 1.85955 A5 1.80016 -0.00048 0.00000 -0.00100 -0.00065 1.79951 A6 1.99850 0.00004 0.00000 0.00534 0.00553 2.00403 A7 1.69841 0.00016 0.00000 -0.00578 -0.00565 1.69275 A8 1.42569 0.00069 0.00000 0.00998 0.01034 1.43603 A9 1.93693 -0.00045 0.00000 0.00060 0.00003 1.93696 A10 2.01357 -0.00005 0.00000 -0.00059 -0.00060 2.01297 A11 2.02375 -0.00014 0.00000 0.00134 0.00144 2.02519 A12 2.17303 0.00005 0.00000 -0.00290 -0.00295 2.17008 A13 2.08210 -0.00011 0.00000 0.00146 0.00136 2.08345 A14 2.13438 -0.00013 0.00000 -0.00382 -0.00376 2.13062 A15 1.77140 0.00037 0.00000 0.00622 0.00571 1.77711 A16 2.00590 0.00000 0.00000 0.00119 0.00125 2.00715 A17 1.42983 0.00095 0.00000 0.01625 0.01652 1.44635 A18 1.81718 -0.00061 0.00000 -0.01718 -0.01708 1.80010 A19 1.54425 0.00097 0.00000 0.00979 0.00970 1.55396 A20 1.76957 -0.00122 0.00000 -0.02266 -0.02300 1.74657 A21 1.75829 0.00049 0.00000 0.00663 0.00697 1.76527 A22 2.14432 -0.00044 0.00000 -0.00292 -0.00291 2.14142 A23 2.00928 -0.00013 0.00000 -0.00174 -0.00180 2.00748 A24 2.05528 0.00048 0.00000 0.00744 0.00752 2.06280 A25 2.03071 -0.00016 0.00000 0.00399 0.00430 2.03501 A26 2.21905 -0.00045 0.00000 -0.00980 -0.01047 2.20858 A27 2.01670 0.00056 0.00000 0.00640 0.00673 2.02343 A28 2.18075 -0.00071 0.00000 -0.01138 -0.01185 2.16890 A29 2.05448 0.00030 0.00000 0.00674 0.00699 2.06147 A30 2.03563 0.00037 0.00000 0.00465 0.00484 2.04047 D1 -0.13440 0.00319 0.00000 0.07872 0.07870 -0.05570 D2 1.86742 0.00317 0.00000 0.07945 0.07940 1.94681 D3 -2.25407 0.00344 0.00000 0.08001 0.08003 -2.17404 D4 2.05303 0.00293 0.00000 0.07320 0.07318 2.12620 D5 -2.22834 0.00291 0.00000 0.07393 0.07387 -2.15447 D6 -0.06664 0.00318 0.00000 0.07449 0.07450 0.00786 D7 -2.11668 0.00298 0.00000 0.07596 0.07594 -2.04074 D8 -0.11486 0.00296 0.00000 0.07669 0.07663 -0.03823 D9 2.04684 0.00322 0.00000 0.07726 0.07726 2.12410 D10 -2.30877 -0.00194 0.00000 -0.05345 -0.05366 -2.36243 D11 1.03832 -0.00174 0.00000 -0.05798 -0.05804 0.98028 D12 2.34186 -0.00245 0.00000 -0.05417 -0.05416 2.28769 D13 -0.59424 -0.00226 0.00000 -0.05870 -0.05854 -0.65278 D14 0.35940 -0.00222 0.00000 -0.05188 -0.05182 0.30757 D15 -2.57670 -0.00203 0.00000 -0.05641 -0.05620 -2.63290 D16 2.29673 0.00032 0.00000 -0.00918 -0.00933 2.28740 D17 -1.23120 -0.00040 0.00000 -0.01246 -0.01250 -1.24370 D18 0.77626 -0.00096 0.00000 -0.03172 -0.03194 0.74432 D19 0.38093 0.00049 0.00000 -0.00311 -0.00309 0.37784 D20 3.13619 -0.00023 0.00000 -0.00639 -0.00626 3.12993 D21 -1.13953 -0.00079 0.00000 -0.02564 -0.02571 -1.16523 D22 -2.33994 0.00091 0.00000 0.00285 0.00273 -2.33721 D23 0.41532 0.00020 0.00000 -0.00043 -0.00044 0.41488 D24 2.42279 -0.00037 0.00000 -0.01968 -0.01989 2.40290 D25 0.85624 -0.00096 0.00000 -0.01851 -0.01847 0.83777 D26 -1.29494 -0.00060 0.00000 -0.01543 -0.01530 -1.31024 D27 2.86849 -0.00087 0.00000 -0.01795 -0.01786 2.85063 D28 -1.21006 -0.00097 0.00000 -0.02220 -0.02231 -1.23237 D29 2.92195 -0.00062 0.00000 -0.01912 -0.01914 2.90280 D30 0.80219 -0.00089 0.00000 -0.02163 -0.02171 0.78049 D31 3.08722 -0.00120 0.00000 -0.02763 -0.02766 3.05956 D32 0.93604 -0.00085 0.00000 -0.02455 -0.02450 0.91154 D33 -1.18371 -0.00111 0.00000 -0.02707 -0.02706 -1.21077 D34 0.88100 0.00162 0.00000 0.03941 0.03908 0.92008 D35 -2.08638 0.00186 0.00000 0.03881 0.03859 -2.04780 D36 -0.78784 0.00137 0.00000 0.04340 0.04332 -0.74452 D37 2.52796 0.00161 0.00000 0.04280 0.04282 2.57078 D38 2.77847 0.00164 0.00000 0.03610 0.03590 2.81437 D39 -0.18891 0.00188 0.00000 0.03551 0.03540 -0.15351 D40 0.04022 -0.00013 0.00000 -0.00114 -0.00130 0.03892 D41 3.00930 -0.00037 0.00000 -0.00034 -0.00059 3.00871 D42 -2.89729 0.00014 0.00000 -0.00542 -0.00543 -2.90271 D43 0.07179 -0.00010 0.00000 -0.00462 -0.00471 0.06708 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.143518 0.001800 NO RMS Displacement 0.037364 0.001200 NO Predicted change in Energy=-3.583711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373744 1.536567 0.315305 2 1 0 0.075283 1.572459 1.369671 3 6 0 -1.533552 0.566576 0.069085 4 1 0 -1.812338 0.545685 1.136598 5 1 0 -1.772237 1.497764 -0.460491 6 6 0 -1.387978 -0.660808 -0.542628 7 1 0 -1.879196 -1.545811 -0.103755 8 1 0 -1.123674 -0.755440 -1.602624 9 6 0 0.327452 -1.447442 0.457548 10 1 0 -0.127092 -1.167223 1.418021 11 6 0 1.319262 0.685646 -0.219471 12 1 0 2.047024 1.133261 -0.925104 13 6 0 1.321064 -0.700454 -0.143498 14 1 0 2.085890 -1.233263 -0.738303 15 1 0 0.243553 2.487393 -0.231399 16 1 0 0.252298 -2.515595 0.200768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096382 0.000000 3 C 2.153900 2.300363 0.000000 4 H 2.536795 2.161412 1.103513 0.000000 5 H 2.282235 2.601614 1.097512 1.859773 0.000000 6 C 2.944176 3.284129 1.379078 2.110807 2.194045 7 H 3.840886 3.964162 2.147445 2.432550 3.066276 8 H 3.342755 3.961205 2.170331 3.109745 2.608070 9 C 2.987756 3.164705 2.769568 3.002061 3.731719 10 H 2.962651 2.747572 2.608413 2.419361 3.652049 11 C 1.379875 2.204380 2.869841 3.415469 3.205462 12 H 2.121588 3.057229 3.758998 4.414809 3.864645 13 C 2.472282 3.001297 3.130397 3.606899 3.808038 14 H 3.422499 4.044524 4.122094 4.677189 4.735064 15 H 1.104493 1.851713 2.633995 3.141391 2.257268 16 H 4.055599 4.255567 3.564600 3.809190 4.543462 6 7 8 9 10 6 C 0.000000 7 H 1.103238 0.000000 8 H 1.096541 1.855292 0.000000 9 C 2.135849 2.279043 2.613225 0.000000 10 H 2.385464 2.351383 3.207341 1.098927 0.000000 11 C 3.040809 3.901657 3.155594 2.447878 2.864689 12 H 3.894125 4.823613 3.752273 3.395392 3.938178 13 C 2.738574 3.310268 2.847598 1.380765 2.180223 14 H 3.526153 4.027686 3.358075 2.137297 3.090532 15 H 3.559484 4.559505 3.776974 3.995574 4.026684 16 H 2.585223 2.361458 2.871178 1.101151 1.855734 11 12 13 14 15 11 C 0.000000 12 H 1.108113 0.000000 13 C 1.388182 2.121423 0.000000 14 H 2.130521 2.374204 1.105730 0.000000 15 H 2.098471 2.359535 3.366173 4.182636 0.000000 16 H 3.400435 4.219334 2.134366 2.426580 5.021626 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 0.566770 1.485881 0.272089 2 1 0 0.277206 1.596734 1.323716 3 6 0 -1.453985 0.773528 0.052110 4 1 0 -1.731673 0.825938 1.118826 5 1 0 -1.565925 1.710168 -0.508877 6 6 0 -1.475622 -0.481998 -0.518014 7 1 0 -2.080855 -1.277766 -0.051557 8 1 0 -1.227814 -0.646619 -1.573425 9 6 0 0.119692 -1.458376 0.513252 10 1 0 -0.291790 -1.087695 1.462419 11 6 0 1.388544 0.498175 -0.231080 12 1 0 2.168993 0.820065 -0.948855 13 6 0 1.203979 -0.872264 -0.109089 14 1 0 1.889418 -1.522629 -0.683403 15 1 0 0.564957 2.426808 -0.306321 16 1 0 -0.098791 -2.514684 0.291864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3429443 3.7765548 2.3487625 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 124.0791464457 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= 9.271922 Diff= 0.494D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.902335 Diff=-0.537D+01 RMSDP= 0.590D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.538740 Diff=-0.364D+00 RMSDP= 0.255D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.490676 Diff=-0.481D-01 RMSDP= 0.314D-03. It= 5 PL= 0.592D-03 DiagD=F ESCF= 3.503104 Diff= 0.124D-01 RMSDP= 0.185D-03. It= 6 PL= 0.276D-03 DiagD=F ESCF= 3.502913 Diff=-0.191D-03 RMSDP= 0.231D-03. It= 7 PL= 0.101D-03 DiagD=F ESCF= 3.502712 Diff=-0.201D-03 RMSDP= 0.682D-04. It= 8 PL= 0.643D-04 DiagD=F ESCF= 3.502762 Diff= 0.499D-04 RMSDP= 0.527D-04. 3-point extrapolation. It= 9 PL= 0.434D-04 DiagD=F ESCF= 3.502749 Diff=-0.135D-04 RMSDP= 0.128D-03. It= 10 PL= 0.160D-03 DiagD=F ESCF= 3.502742 Diff=-0.691D-05 RMSDP= 0.610D-04. It= 11 PL= 0.494D-04 DiagD=F ESCF= 3.502756 Diff= 0.137D-04 RMSDP= 0.471D-04. It= 12 PL= 0.347D-04 DiagD=F ESCF= 3.502745 Diff=-0.108D-04 RMSDP= 0.127D-03. It= 13 PL= 0.549D-05 DiagD=F ESCF= 3.502698 Diff=-0.467D-04 RMSDP= 0.777D-05. 4-point extrapolation. It= 14 PL= 0.263D-05 DiagD=F ESCF= 3.502729 Diff= 0.310D-04 RMSDP= 0.605D-05. It= 15 PL= 0.262D-05 DiagD=F ESCF= 3.502730 Diff= 0.125D-05 RMSDP= 0.295D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.502727 Diff=-0.377D-05 RMSDP= 0.238D-05. It= 17 PL= 0.143D-05 DiagD=F ESCF= 3.502729 Diff= 0.212D-05 RMSDP= 0.182D-05. 3-point extrapolation. It= 18 PL= 0.812D-06 DiagD=F ESCF= 3.502729 Diff=-0.162D-07 RMSDP= 0.379D-05. It= 19 PL= 0.280D-05 DiagD=F ESCF= 3.502729 Diff=-0.124D-07 RMSDP= 0.220D-05. It= 20 PL= 0.978D-06 DiagD=F ESCF= 3.502729 Diff= 0.234D-07 RMSDP= 0.170D-05. It= 21 PL= 0.714D-06 DiagD=F ESCF= 3.502729 Diff=-0.140D-07 RMSDP= 0.435D-05. It= 22 PL= 0.411D-06 DiagD=F ESCF= 3.502729 Diff=-0.557D-07 RMSDP= 0.332D-06. 4-point extrapolation. It= 23 PL= 0.263D-06 DiagD=F ESCF= 3.502729 Diff= 0.356D-07 RMSDP= 0.257D-06. It= 24 PL= 0.275D-06 DiagD=F ESCF= 3.502729 Diff= 0.142D-08 RMSDP= 0.171D-05. It= 25 PL= 0.321D-06 DiagD=F ESCF= 3.502729 Diff=-0.942D-08 RMSDP= 0.223D-06. It= 26 PL= 0.208D-06 DiagD=F ESCF= 3.502729 Diff= 0.755D-08 RMSDP= 0.169D-06. 3-point extrapolation. It= 27 PL= 0.124D-06 DiagD=F ESCF= 3.502729 Diff=-0.137D-09 RMSDP= 0.338D-06. It= 28 PL= 0.419D-06 DiagD=F ESCF= 3.502729 Diff=-0.113D-09 RMSDP= 0.208D-06. It= 29 PL= 0.159D-06 DiagD=F ESCF= 3.502729 Diff= 0.217D-09 RMSDP= 0.160D-06. It= 30 PL= 0.106D-06 DiagD=F ESCF= 3.502729 Diff=-0.120D-09 RMSDP= 0.322D-06. It= 31 PL= 0.358D-07 DiagD=F ESCF= 3.502729 Diff=-0.333D-09 RMSDP= 0.517D-07. Energy= 0.128725428665 NIter= 32. Dipole moment= -0.254229 -0.001259 0.003226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002769235 0.000962788 0.001884998 2 1 0.000763493 -0.005167517 0.000804078 3 6 0.000837368 0.002589701 -0.001105396 4 1 -0.002491624 0.003594867 -0.000761595 5 1 0.000719797 -0.001831990 -0.003678832 6 6 0.002690782 -0.004610509 0.005430291 7 1 -0.000128564 -0.000254447 -0.001214319 8 1 0.000418135 0.001221398 -0.000131829 9 6 -0.001731350 0.000380236 -0.002265305 10 1 -0.000172419 0.002209634 -0.000699725 11 6 0.003325357 -0.000217600 -0.003114503 12 1 -0.001796029 -0.000750080 -0.002330686 13 6 0.002195416 -0.000640121 0.001952341 14 1 -0.001749321 0.000198547 -0.001933013 15 1 -0.000541513 0.002640685 0.004779281 16 1 0.000429706 -0.000325593 0.002384214 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430291 RMS 0.002248692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003551437 RMS 0.001267799 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 Eigenvalues --- -0.04390 0.00248 0.01427 0.01506 0.02084 Eigenvalues --- 0.02124 0.02214 0.04093 0.04186 0.04550 Eigenvalues --- 0.04941 0.05576 0.06646 0.06694 0.06941 Eigenvalues --- 0.07764 0.07858 0.08338 0.08486 0.08667 Eigenvalues --- 0.09582 0.10200 0.11141 0.15742 0.15875 Eigenvalues --- 0.18731 0.19796 0.21770 0.32631 0.32656 Eigenvalues --- 0.33606 0.33609 0.33627 0.33632 0.33672 Eigenvalues --- 0.33691 0.33841 0.33845 0.36587 0.37482 Eigenvalues --- 0.39376 0.557751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01083 0.49789 -0.05185 -0.00697 -0.00282 R6 R7 R8 R9 R10 1 -0.00715 -0.09844 -0.00534 -0.00531 0.52048 R11 R12 R13 R14 R15 1 -0.01195 -0.05089 -0.00663 0.00127 0.02343 R16 A1 A2 A3 A4 1 0.00123 -0.13595 0.02681 0.01796 0.00961 A5 A6 A7 A8 A9 1 -0.01563 0.01892 0.00062 -0.10136 -0.03206 A10 A11 A12 A13 A14 1 -0.01259 0.01487 0.05175 0.02207 0.03654 A15 A16 A17 A18 A19 1 -0.04667 -0.01086 -0.11000 0.02027 -0.11410 A20 A21 A22 A23 A24 1 0.02370 -0.04969 0.04821 0.01530 -0.00763 A25 A26 A27 A28 A29 1 0.00296 0.00879 -0.01665 0.01922 -0.00165 A30 D1 D2 D3 D4 1 -0.02377 -0.01932 -0.03946 -0.02443 -0.02882 D5 D6 D7 D8 D9 1 -0.04896 -0.03393 -0.01060 -0.03074 -0.01571 D10 D11 D12 D13 D14 1 -0.23070 -0.19859 -0.07372 -0.04162 -0.07065 D15 D16 D17 D18 D19 1 -0.03854 -0.18610 -0.04458 -0.03635 -0.17455 D20 D21 D22 D23 D24 1 -0.03303 -0.02480 -0.31691 -0.17539 -0.16716 D25 D26 D27 D28 D29 1 0.00216 -0.02635 -0.00986 -0.00299 -0.03150 D30 D31 D32 D33 D34 1 -0.01502 0.03080 0.00229 0.01877 0.00497 D35 D36 D37 D38 D39 1 0.05068 0.11607 0.16178 -0.04228 0.00343 D40 D41 D42 D43 1 0.01256 -0.03070 0.04253 -0.00073 RFO step: Lambda0=6.229410495D-05 Lambda=-9.92970407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.03608601 RMS(Int)= 0.00066307 Iteration 2 RMS(Cart)= 0.00084845 RMS(Int)= 0.00020033 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00020033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07186 0.00040 0.00000 0.00125 0.00125 2.07311 R2 4.07028 -0.00128 0.00000 0.00932 0.00921 4.07949 R3 2.60759 0.00355 0.00000 0.00727 0.00720 2.61478 R4 2.08719 -0.00003 0.00000 -0.00060 -0.00060 2.08659 R5 2.08534 -0.00018 0.00000 -0.00041 -0.00041 2.08492 R6 2.07400 0.00006 0.00000 -0.00041 -0.00041 2.07359 R7 2.60608 0.00080 0.00000 0.00186 0.00186 2.60794 R8 2.08482 -0.00022 0.00000 -0.00023 -0.00023 2.08459 R9 2.07216 0.00012 0.00000 0.00091 0.00091 2.07307 R10 4.03617 -0.00222 0.00000 -0.03178 -0.03170 4.00447 R11 2.07667 0.00002 0.00000 0.00073 0.00073 2.07740 R12 2.60927 -0.00008 0.00000 -0.00159 -0.00148 2.60779 R13 2.08087 -0.00027 0.00000 -0.00061 -0.00061 2.08026 R14 2.09403 0.00000 0.00000 -0.00083 -0.00083 2.09320 R15 2.62328 -0.00029 0.00000 0.00337 0.00340 2.62668 R16 2.08953 -0.00027 0.00000 -0.00163 -0.00163 2.08790 A1 1.45415 0.00061 0.00000 0.00679 0.00695 1.46110 A2 2.18882 -0.00039 0.00000 -0.00590 -0.00595 2.18287 A3 1.99956 -0.00008 0.00000 -0.00059 -0.00062 1.99894 A4 1.85955 -0.00046 0.00000 -0.01452 -0.01531 1.84424 A5 1.79951 -0.00027 0.00000 -0.00398 -0.00353 1.79598 A6 2.00403 0.00049 0.00000 0.01130 0.01143 2.01546 A7 1.69275 0.00007 0.00000 -0.00627 -0.00613 1.68662 A8 1.43603 0.00089 0.00000 0.01180 0.01223 1.44826 A9 1.93696 -0.00042 0.00000 -0.00428 -0.00494 1.93202 A10 2.01297 -0.00002 0.00000 -0.00038 -0.00040 2.01257 A11 2.02519 -0.00009 0.00000 0.00325 0.00335 2.02854 A12 2.17008 -0.00010 0.00000 -0.00355 -0.00358 2.16650 A13 2.08345 -0.00020 0.00000 0.00018 0.00001 2.08346 A14 2.13062 -0.00006 0.00000 -0.00530 -0.00523 2.12539 A15 1.77711 0.00102 0.00000 0.01227 0.01189 1.78900 A16 2.00715 0.00007 0.00000 0.00137 0.00143 2.00858 A17 1.44635 0.00045 0.00000 0.01703 0.01728 1.46364 A18 1.80010 -0.00096 0.00000 -0.01759 -0.01753 1.78257 A19 1.55396 0.00027 0.00000 0.01003 0.01008 1.56404 A20 1.74657 -0.00039 0.00000 -0.01326 -0.01368 1.73289 A21 1.76527 0.00033 0.00000 0.00722 0.00746 1.77272 A22 2.14142 -0.00022 0.00000 -0.00568 -0.00567 2.13575 A23 2.00748 0.00008 0.00000 0.00009 0.00001 2.00749 A24 2.06280 0.00006 0.00000 0.00415 0.00426 2.06706 A25 2.03501 0.00057 0.00000 0.00924 0.00956 2.04456 A26 2.20858 -0.00083 0.00000 -0.01282 -0.01346 2.19513 A27 2.02343 0.00022 0.00000 0.00474 0.00502 2.02845 A28 2.16890 -0.00041 0.00000 -0.01045 -0.01089 2.15801 A29 2.06147 -0.00001 0.00000 0.00453 0.00475 2.06622 A30 2.04047 0.00037 0.00000 0.00602 0.00623 2.04671 D1 -0.05570 0.00292 0.00000 0.08050 0.08049 0.02479 D2 1.94681 0.00295 0.00000 0.08155 0.08151 2.02832 D3 -2.17404 0.00314 0.00000 0.08171 0.08171 -2.09233 D4 2.12620 0.00265 0.00000 0.07530 0.07523 2.20143 D5 -2.15447 0.00269 0.00000 0.07635 0.07624 -2.07823 D6 0.00786 0.00287 0.00000 0.07651 0.07644 0.08430 D7 -2.04074 0.00287 0.00000 0.07963 0.07964 -1.96110 D8 -0.03823 0.00290 0.00000 0.08068 0.08066 0.04243 D9 2.12410 0.00309 0.00000 0.08083 0.08086 2.20496 D10 -2.36243 -0.00176 0.00000 -0.05030 -0.05043 -2.41286 D11 0.98028 -0.00153 0.00000 -0.05824 -0.05826 0.92202 D12 2.28769 -0.00208 0.00000 -0.04631 -0.04617 2.24152 D13 -0.65278 -0.00185 0.00000 -0.05425 -0.05400 -0.70678 D14 0.30757 -0.00171 0.00000 -0.03819 -0.03804 0.26953 D15 -2.63290 -0.00149 0.00000 -0.04612 -0.04587 -2.67877 D16 2.28740 -0.00014 0.00000 -0.00844 -0.00860 2.27880 D17 -1.24370 -0.00073 0.00000 -0.01942 -0.01949 -1.26319 D18 0.74432 -0.00120 0.00000 -0.03513 -0.03541 0.70891 D19 0.37784 0.00009 0.00000 0.00034 0.00037 0.37822 D20 3.12993 -0.00049 0.00000 -0.01064 -0.01051 3.11942 D21 -1.16523 -0.00096 0.00000 -0.02636 -0.02644 -1.19167 D22 -2.33721 0.00065 0.00000 0.00213 0.00201 -2.33519 D23 0.41488 0.00007 0.00000 -0.00885 -0.00887 0.40601 D24 2.40290 -0.00040 0.00000 -0.02456 -0.02480 2.37810 D25 0.83777 -0.00109 0.00000 -0.02036 -0.02025 0.81752 D26 -1.31024 -0.00088 0.00000 -0.01531 -0.01513 -1.32537 D27 2.85063 -0.00092 0.00000 -0.01762 -0.01745 2.83318 D28 -1.23237 -0.00093 0.00000 -0.02309 -0.02324 -1.25561 D29 2.90280 -0.00072 0.00000 -0.01804 -0.01811 2.88469 D30 0.78049 -0.00076 0.00000 -0.02035 -0.02043 0.76006 D31 3.05956 -0.00112 0.00000 -0.02847 -0.02851 3.03104 D32 0.91154 -0.00091 0.00000 -0.02342 -0.02339 0.88815 D33 -1.21077 -0.00095 0.00000 -0.02573 -0.02571 -1.23648 D34 0.92008 0.00113 0.00000 0.03710 0.03694 0.95702 D35 -2.04780 0.00144 0.00000 0.03565 0.03560 -2.01220 D36 -0.74452 0.00111 0.00000 0.03508 0.03505 -0.70947 D37 2.57078 0.00142 0.00000 0.03363 0.03372 2.60450 D38 2.81437 0.00131 0.00000 0.03896 0.03880 2.85317 D39 -0.15351 0.00162 0.00000 0.03750 0.03747 -0.11605 D40 0.03892 0.00006 0.00000 0.00373 0.00377 0.04269 D41 3.00871 -0.00028 0.00000 0.00505 0.00498 3.01369 D42 -2.90271 0.00025 0.00000 -0.00464 -0.00448 -2.90719 D43 0.06708 -0.00009 0.00000 -0.00331 -0.00327 0.06381 Item Value Threshold Converged? Maximum Force 0.003551 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.151584 0.001800 NO RMS Displacement 0.036337 0.001200 NO Predicted change in Energy=-3.218526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378986 1.527058 0.344677 2 1 0 0.087075 1.509124 1.402019 3 6 0 -1.532965 0.570281 0.045809 4 1 0 -1.844038 0.573571 1.104336 5 1 0 -1.754434 1.489437 -0.511116 6 6 0 -1.371912 -0.669480 -0.538686 7 1 0 -1.878752 -1.544998 -0.098861 8 1 0 -1.084889 -0.778738 -1.591841 9 6 0 0.328846 -1.433841 0.468110 10 1 0 -0.109220 -1.124124 1.427620 11 6 0 1.312148 0.687023 -0.236810 12 1 0 2.018667 1.139891 -0.959781 13 6 0 1.311197 -0.701168 -0.166346 14 1 0 2.051431 -1.239915 -0.784842 15 1 0 0.245699 2.504583 -0.151184 16 1 0 0.251664 -2.509390 0.246621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097044 0.000000 3 C 2.158773 2.311983 0.000000 4 H 2.535361 2.166350 1.103294 0.000000 5 H 2.298973 2.655490 1.097297 1.859173 0.000000 6 C 2.944614 3.262100 1.380065 2.113670 2.192716 7 H 3.838181 3.929985 2.148232 2.436642 3.064833 8 H 3.348092 3.946012 2.168529 3.110372 2.600168 9 C 2.963895 3.097044 2.767885 3.025874 3.720819 10 H 2.905147 2.640679 2.609111 2.448730 3.646386 11 C 1.383683 2.205088 2.861498 3.431189 3.181672 12 H 2.130742 3.073349 3.734937 4.416083 3.815727 13 C 2.468836 2.973825 3.122635 3.632507 3.783611 14 H 3.424767 4.024708 4.100572 4.693870 4.691365 15 H 1.104174 1.851632 2.635143 3.110006 2.271697 16 H 4.039646 4.184554 3.565052 3.825218 4.537534 6 7 8 9 10 6 C 0.000000 7 H 1.103116 0.000000 8 H 1.097021 1.856437 0.000000 9 C 2.119072 2.281952 2.582867 0.000000 10 H 2.380641 2.374558 3.191921 1.099311 0.000000 11 C 3.022484 3.896510 3.119351 2.441692 2.840927 12 H 3.866157 4.810372 3.703065 3.393886 3.918334 13 C 2.709007 3.300361 2.789136 1.379985 2.176512 14 H 3.479263 4.001248 3.271152 2.138877 3.094642 15 H 3.583504 4.573307 3.824415 3.987684 3.973174 16 H 2.576427 2.363913 2.856829 1.100827 1.855790 11 12 13 14 15 11 C 0.000000 12 H 1.107675 0.000000 13 C 1.389979 2.125923 0.000000 14 H 2.135409 2.386452 1.104868 0.000000 15 H 2.109069 2.378998 3.378218 4.205171 0.000000 16 H 3.402263 4.230243 2.136076 2.432005 5.029733 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 0.583017 1.473445 0.296087 2 1 0 0.292221 1.538823 1.351865 3 6 0 -1.446595 0.789725 0.024976 4 1 0 -1.753311 0.878884 1.081023 5 1 0 -1.534275 1.708695 -0.568209 6 6 0 -1.465416 -0.482174 -0.510278 7 1 0 -2.092326 -1.258149 -0.039416 8 1 0 -1.197699 -0.672468 -1.556973 9 6 0 0.108744 -1.442584 0.533800 10 1 0 -0.279758 -1.036058 1.478410 11 6 0 1.385662 0.486262 -0.247796 12 1 0 2.149379 0.804601 -0.984233 13 6 0 1.185634 -0.883635 -0.123650 14 1 0 1.840541 -1.546661 -0.717137 15 1 0 0.591018 2.439878 -0.237902 16 1 0 -0.122064 -2.503774 0.353734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3484799 3.7968701 2.3716468 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 124.2607354952 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= 9.190132 Diff= 0.485D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.815421 Diff=-0.537D+01 RMSDP= 0.589D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.452670 Diff=-0.363D+00 RMSDP= 0.252D-02. It= 4 PL= 0.142D-02 DiagD=F ESCF= 3.405305 Diff=-0.474D-01 RMSDP= 0.277D-03. It= 5 PL= 0.577D-03 DiagD=F ESCF= 3.417681 Diff= 0.124D-01 RMSDP= 0.149D-03. It= 6 PL= 0.252D-03 DiagD=F ESCF= 3.417550 Diff=-0.132D-03 RMSDP= 0.171D-03. It= 7 PL= 0.796D-04 DiagD=F ESCF= 3.417434 Diff=-0.115D-03 RMSDP= 0.474D-04. It= 8 PL= 0.488D-04 DiagD=F ESCF= 3.417466 Diff= 0.316D-04 RMSDP= 0.364D-04. 3-point extrapolation. It= 9 PL= 0.320D-04 DiagD=F ESCF= 3.417459 Diff=-0.646D-05 RMSDP= 0.809D-04. It= 10 PL= 0.112D-03 DiagD=F ESCF= 3.417455 Diff=-0.417D-05 RMSDP= 0.433D-04. It= 11 PL= 0.372D-04 DiagD=F ESCF= 3.417463 Diff= 0.804D-05 RMSDP= 0.333D-04. It= 12 PL= 0.255D-04 DiagD=F ESCF= 3.417458 Diff=-0.539D-05 RMSDP= 0.822D-04. It= 13 PL= 0.420D-05 DiagD=F ESCF= 3.417438 Diff=-0.201D-04 RMSDP= 0.688D-05. 4-point extrapolation. It= 14 PL= 0.216D-05 DiagD=F ESCF= 3.417450 Diff= 0.125D-04 RMSDP= 0.535D-05. It= 15 PL= 0.314D-05 DiagD=F ESCF= 3.417451 Diff= 0.378D-06 RMSDP= 0.249D-04. It= 16 PL= 0.216D-05 DiagD=F ESCF= 3.417448 Diff=-0.239D-05 RMSDP= 0.254D-05. It= 17 PL= 0.109D-05 DiagD=F ESCF= 3.417450 Diff= 0.171D-05 RMSDP= 0.194D-05. 3-point extrapolation. It= 18 PL= 0.791D-06 DiagD=F ESCF= 3.417450 Diff=-0.184D-07 RMSDP= 0.431D-05. It= 19 PL= 0.291D-05 DiagD=F ESCF= 3.417450 Diff=-0.118D-07 RMSDP= 0.230D-05. It= 20 PL= 0.969D-06 DiagD=F ESCF= 3.417450 Diff= 0.227D-07 RMSDP= 0.177D-05. It= 21 PL= 0.693D-06 DiagD=F ESCF= 3.417450 Diff=-0.153D-07 RMSDP= 0.484D-05. It= 22 PL= 0.337D-06 DiagD=F ESCF= 3.417450 Diff=-0.680D-07 RMSDP= 0.264D-06. It= 23 PL= 0.205D-06 DiagD=F ESCF= 3.417450 Diff= 0.459D-07 RMSDP= 0.205D-06. 3-point extrapolation. It= 24 PL= 0.151D-06 DiagD=F ESCF= 3.417450 Diff=-0.202D-09 RMSDP= 0.457D-06. It= 25 PL= 0.537D-06 DiagD=F ESCF= 3.417450 Diff=-0.141D-09 RMSDP= 0.244D-06. It= 26 PL= 0.175D-06 DiagD=F ESCF= 3.417450 Diff= 0.264D-09 RMSDP= 0.187D-06. It= 27 PL= 0.119D-06 DiagD=F ESCF= 3.417450 Diff=-0.174D-09 RMSDP= 0.396D-06. It= 28 PL= 0.396D-07 DiagD=F ESCF= 3.417450 Diff=-0.490D-09 RMSDP= 0.547D-07. Energy= 0.125591432772 NIter= 29. Dipole moment= -0.253379 -0.007204 0.007419 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930889 -0.001913250 -0.000296684 2 1 0.001045240 -0.004994751 0.000119931 3 6 0.001354310 0.003138034 -0.000426474 4 1 -0.002358850 0.003398424 -0.000946187 5 1 0.001264722 -0.001691442 -0.003378618 6 6 0.002397487 -0.004486988 0.005056217 7 1 -0.000110581 -0.000300302 -0.001026306 8 1 -0.000042434 0.001071468 -0.000244032 9 6 -0.002988711 -0.000578403 -0.001367592 10 1 -0.000039581 0.001741052 -0.000355875 11 6 0.000463133 0.001527939 -0.001373346 12 1 -0.002099119 -0.000527102 -0.001513870 13 6 0.003415981 0.002042402 0.001006038 14 1 -0.001360693 0.000291572 -0.001619903 15 1 -0.000237889 0.001578958 0.004387658 16 1 0.000227874 -0.000297611 0.001979044 ------------------------------------------------------------------- Cartesian Forces: Max 0.005056217 RMS 0.002057546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002989083 RMS 0.001148851 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 Eigenvalues --- -0.04383 0.00298 0.01431 0.01502 0.02094 Eigenvalues --- 0.02120 0.02219 0.04103 0.04225 0.04572 Eigenvalues --- 0.04948 0.05653 0.06681 0.06718 0.06971 Eigenvalues --- 0.07749 0.07903 0.08343 0.08459 0.08625 Eigenvalues --- 0.09527 0.10145 0.11099 0.15747 0.15877 Eigenvalues --- 0.18775 0.19726 0.21711 0.32631 0.32657 Eigenvalues --- 0.33606 0.33610 0.33627 0.33632 0.33672 Eigenvalues --- 0.33692 0.33841 0.33845 0.36560 0.37497 Eigenvalues --- 0.39423 0.557631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01100 0.49733 -0.05285 -0.00689 -0.00279 R6 R7 R8 R9 R10 1 -0.00708 -0.09859 -0.00533 -0.00545 0.52611 R11 R12 R13 R14 R15 1 -0.01207 -0.05086 -0.00657 0.00141 0.02264 R16 A1 A2 A3 A4 1 0.00148 -0.13796 0.02659 0.01783 0.01252 A5 A6 A7 A8 A9 1 -0.01509 0.01679 0.00275 -0.10517 -0.03161 A10 A11 A12 A13 A14 1 -0.01244 0.01487 0.05226 0.02451 0.03684 A15 A16 A17 A18 A19 1 -0.04768 -0.01126 -0.11485 0.02367 -0.11583 A20 A21 A22 A23 A24 1 0.02670 -0.05163 0.04825 0.01609 -0.00775 A25 A26 A27 A28 A29 1 0.00191 0.01015 -0.01712 0.01989 -0.00194 A30 D1 D2 D3 D4 1 -0.02416 -0.03266 -0.05294 -0.03931 -0.04079 D5 D6 D7 D8 D9 1 -0.06107 -0.04744 -0.02341 -0.04369 -0.03006 D10 D11 D12 D13 D14 1 -0.22265 -0.18853 -0.06590 -0.03178 -0.06400 D15 D16 D17 D18 D19 1 -0.02988 -0.18298 -0.03963 -0.02735 -0.17432 D20 D21 D22 D23 D24 1 -0.03097 -0.01870 -0.31781 -0.17446 -0.16218 D25 D26 D27 D28 D29 1 0.00595 -0.02373 -0.00811 0.00307 -0.02661 D30 D31 D32 D33 D34 1 -0.01099 0.03659 0.00690 0.02252 -0.00015 D35 D36 D37 D38 D39 1 0.04568 0.11116 0.15700 -0.04768 -0.00184 D40 D41 D42 D43 1 0.01212 -0.03126 0.04413 0.00075 RFO step: Lambda0=1.218038402D-04 Lambda=-8.57643175D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.03608935 RMS(Int)= 0.00063397 Iteration 2 RMS(Cart)= 0.00082106 RMS(Int)= 0.00018849 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00018849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07311 -0.00008 0.00000 0.00007 0.00007 2.07318 R2 4.07949 -0.00205 0.00000 -0.00396 -0.00403 4.07546 R3 2.61478 -0.00142 0.00000 -0.00797 -0.00805 2.60673 R4 2.08659 -0.00054 0.00000 -0.00228 -0.00228 2.08431 R5 2.08492 -0.00023 0.00000 -0.00052 -0.00052 2.08441 R6 2.07359 0.00004 0.00000 -0.00006 -0.00006 2.07353 R7 2.60794 0.00087 0.00000 0.00075 0.00077 2.60872 R8 2.08459 -0.00012 0.00000 -0.00054 -0.00054 2.08404 R9 2.07307 0.00012 0.00000 0.00079 0.00079 2.07386 R10 4.00447 -0.00200 0.00000 -0.00618 -0.00611 3.99835 R11 2.07740 0.00020 0.00000 0.00082 0.00082 2.07822 R12 2.60779 0.00203 0.00000 0.00364 0.00371 2.61150 R13 2.08026 -0.00012 0.00000 -0.00064 -0.00064 2.07962 R14 2.09320 -0.00057 0.00000 -0.00293 -0.00293 2.09027 R15 2.62668 -0.00162 0.00000 0.00063 0.00063 2.62731 R16 2.08790 -0.00015 0.00000 -0.00150 -0.00150 2.08640 A1 1.46110 0.00019 0.00000 0.00528 0.00550 1.46660 A2 2.18287 -0.00046 0.00000 -0.00834 -0.00835 2.17452 A3 1.99894 0.00024 0.00000 0.00299 0.00296 2.00189 A4 1.84424 0.00064 0.00000 -0.00768 -0.00850 1.83574 A5 1.79598 -0.00054 0.00000 -0.00279 -0.00240 1.79358 A6 2.01546 0.00006 0.00000 0.00731 0.00745 2.02291 A7 1.68662 0.00021 0.00000 -0.00515 -0.00493 1.68169 A8 1.44826 0.00070 0.00000 0.00936 0.00971 1.45797 A9 1.93202 -0.00061 0.00000 -0.00344 -0.00411 1.92792 A10 2.01257 -0.00003 0.00000 -0.00020 -0.00021 2.01236 A11 2.02854 0.00000 0.00000 0.00348 0.00356 2.03210 A12 2.16650 -0.00008 0.00000 -0.00376 -0.00376 2.16273 A13 2.08346 0.00004 0.00000 0.00237 0.00231 2.08577 A14 2.12539 -0.00022 0.00000 -0.00506 -0.00503 2.12036 A15 1.78900 0.00022 0.00000 0.00819 0.00773 1.79673 A16 2.00858 0.00000 0.00000 0.00089 0.00094 2.00952 A17 1.46364 0.00068 0.00000 0.01399 0.01417 1.47781 A18 1.78257 -0.00037 0.00000 -0.01580 -0.01566 1.76692 A19 1.56404 0.00052 0.00000 0.00617 0.00610 1.57014 A20 1.73289 -0.00055 0.00000 -0.01518 -0.01540 1.71749 A21 1.77272 0.00020 0.00000 0.00520 0.00543 1.77815 A22 2.13575 -0.00043 0.00000 -0.00453 -0.00458 2.13117 A23 2.00749 -0.00001 0.00000 -0.00049 -0.00052 2.00696 A24 2.06706 0.00037 0.00000 0.00664 0.00674 2.07380 A25 2.04456 0.00003 0.00000 0.00632 0.00659 2.05116 A26 2.19513 -0.00054 0.00000 -0.01298 -0.01356 2.18156 A27 2.02845 0.00049 0.00000 0.00713 0.00741 2.03586 A28 2.15801 -0.00067 0.00000 -0.01175 -0.01220 2.14580 A29 2.06622 0.00033 0.00000 0.00683 0.00706 2.07328 A30 2.04671 0.00029 0.00000 0.00451 0.00471 2.05142 D1 0.02479 0.00287 0.00000 0.08373 0.08372 0.10852 D2 2.02832 0.00288 0.00000 0.08462 0.08458 2.11290 D3 -2.09233 0.00299 0.00000 0.08370 0.08371 -2.00863 D4 2.20143 0.00249 0.00000 0.07599 0.07598 2.27741 D5 -2.07823 0.00249 0.00000 0.07688 0.07684 -2.00139 D6 0.08430 0.00260 0.00000 0.07596 0.07596 0.16027 D7 -1.96110 0.00258 0.00000 0.07954 0.07954 -1.88156 D8 0.04243 0.00258 0.00000 0.08043 0.08040 0.12283 D9 2.20496 0.00269 0.00000 0.07951 0.07953 2.28448 D10 -2.41286 -0.00128 0.00000 -0.05224 -0.05241 -2.46527 D11 0.92202 -0.00120 0.00000 -0.05616 -0.05619 0.86583 D12 2.24152 -0.00184 0.00000 -0.05070 -0.05063 2.19089 D13 -0.70678 -0.00175 0.00000 -0.05463 -0.05441 -0.76119 D14 0.26953 -0.00161 0.00000 -0.04612 -0.04603 0.22350 D15 -2.67877 -0.00153 0.00000 -0.05005 -0.04981 -2.72858 D16 2.27880 -0.00011 0.00000 -0.01749 -0.01758 2.26122 D17 -1.26319 -0.00061 0.00000 -0.02248 -0.02247 -1.28566 D18 0.70891 -0.00104 0.00000 -0.03897 -0.03910 0.66981 D19 0.37822 0.00003 0.00000 -0.01079 -0.01075 0.36747 D20 3.11942 -0.00048 0.00000 -0.01578 -0.01564 3.10377 D21 -1.19167 -0.00090 0.00000 -0.03227 -0.03227 -1.22394 D22 -2.33519 0.00033 0.00000 -0.00959 -0.00971 -2.34491 D23 0.40601 -0.00018 0.00000 -0.01458 -0.01461 0.39140 D24 2.37810 -0.00060 0.00000 -0.03107 -0.03123 2.34687 D25 0.81752 -0.00063 0.00000 -0.01228 -0.01218 0.80534 D26 -1.32537 -0.00024 0.00000 -0.00736 -0.00717 -1.33254 D27 2.83318 -0.00051 0.00000 -0.01093 -0.01081 2.82237 D28 -1.25561 -0.00081 0.00000 -0.01741 -0.01749 -1.27310 D29 2.88469 -0.00042 0.00000 -0.01249 -0.01249 2.87220 D30 0.76006 -0.00068 0.00000 -0.01606 -0.01612 0.74394 D31 3.03104 -0.00095 0.00000 -0.02127 -0.02128 3.00976 D32 0.88815 -0.00055 0.00000 -0.01635 -0.01627 0.87188 D33 -1.23648 -0.00082 0.00000 -0.01992 -0.01991 -1.25638 D34 0.95702 0.00104 0.00000 0.03230 0.03208 0.98910 D35 -2.01220 0.00129 0.00000 0.03466 0.03453 -1.97767 D36 -0.70947 0.00087 0.00000 0.03579 0.03572 -0.67375 D37 2.60450 0.00112 0.00000 0.03814 0.03816 2.64266 D38 2.85317 0.00106 0.00000 0.03135 0.03121 2.88438 D39 -0.11605 0.00131 0.00000 0.03370 0.03366 -0.08239 D40 0.04269 0.00006 0.00000 0.00193 0.00184 0.04453 D41 3.01369 -0.00018 0.00000 -0.00017 -0.00033 3.01335 D42 -2.90719 0.00019 0.00000 -0.00191 -0.00185 -2.90904 D43 0.06381 -0.00006 0.00000 -0.00400 -0.00403 0.05978 Item Value Threshold Converged? Maximum Force 0.002989 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.146358 0.001800 NO RMS Displacement 0.036283 0.001200 NO Predicted change in Energy=-2.822406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382659 1.508848 0.370580 2 1 0 0.096892 1.435129 1.427219 3 6 0 -1.530546 0.576881 0.021036 4 1 0 -1.874130 0.606793 1.068752 5 1 0 -1.726889 1.484853 -0.562944 6 6 0 -1.362892 -0.675426 -0.535136 7 1 0 -1.882020 -1.541029 -0.090762 8 1 0 -1.058044 -0.801645 -1.581801 9 6 0 0.335549 -1.422213 0.481905 10 1 0 -0.089898 -1.085158 1.438373 11 6 0 1.302329 0.689855 -0.250924 12 1 0 1.982517 1.153450 -0.989800 13 6 0 1.305255 -0.698944 -0.186175 14 1 0 2.022090 -1.238439 -0.829659 15 1 0 0.250986 2.509740 -0.073735 16 1 0 0.255647 -2.503381 0.292796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097080 0.000000 3 C 2.156640 2.315706 0.000000 4 H 2.528685 2.167849 1.103020 0.000000 5 H 2.306997 2.699889 1.097267 1.858790 0.000000 6 C 2.939103 3.230519 1.380475 2.116106 2.190907 7 H 3.826664 3.883024 2.149785 2.440834 3.066428 8 H 3.350492 3.923167 2.166259 3.110486 2.591042 9 C 2.933553 3.019103 2.773282 3.056785 3.714350 10 H 2.844707 2.527224 2.616618 2.486524 3.645540 11 C 1.379424 2.196515 2.848141 3.440688 3.147307 12 H 2.129903 3.078459 3.700788 4.405700 3.748563 13 C 2.456726 2.935549 3.116478 3.658999 3.755638 14 H 3.417001 3.993477 4.079252 4.710560 4.641368 15 H 1.102968 1.852403 2.630358 3.072882 2.280726 16 H 4.014993 4.101705 3.571044 3.848537 4.535279 6 7 8 9 10 6 C 0.000000 7 H 1.102828 0.000000 8 H 1.097438 1.857101 0.000000 9 C 2.115837 2.293398 2.566337 0.000000 10 H 2.383932 2.399536 3.184201 1.099747 0.000000 11 C 3.008018 3.891346 3.093083 2.435679 2.818278 12 H 3.839696 4.796158 3.663041 3.393002 3.899012 13 C 2.690972 3.298019 2.746543 1.381947 2.175952 14 H 3.444100 3.984922 3.200583 2.144386 3.102895 15 H 3.600386 4.578071 3.866923 3.971919 3.914839 16 H 2.578092 2.375470 2.852333 1.100487 1.855561 11 12 13 14 15 11 C 0.000000 12 H 1.106126 0.000000 13 C 1.390310 2.129756 0.000000 14 H 2.138062 2.397571 1.104074 0.000000 15 H 2.109194 2.382624 3.379316 4.213915 0.000000 16 H 3.404106 4.242588 2.141748 2.445466 5.026505 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 0.568180 1.463078 0.320338 2 1 0 0.276857 1.471570 1.377997 3 6 0 -1.452371 0.779624 0.001960 4 1 0 -1.787256 0.898046 1.046222 5 1 0 -1.527384 1.680759 -0.619590 6 6 0 -1.453338 -0.505718 -0.501633 7 1 0 -2.082064 -1.275707 -0.024086 8 1 0 -1.169629 -0.714329 -1.541037 9 6 0 0.132571 -1.428703 0.551816 10 1 0 -0.242827 -0.999017 1.491969 11 6 0 1.369988 0.504358 -0.263418 12 1 0 2.104507 0.842723 -1.018073 13 6 0 1.188631 -0.868684 -0.141650 14 1 0 1.826467 -1.524607 -0.759638 15 1 0 0.569824 2.453409 -0.165233 16 1 0 -0.090453 -2.496577 0.406981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3641329 3.8101633 2.3960616 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 124.4909449792 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= 9.113397 Diff= 0.478D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.740129 Diff=-0.537D+01 RMSDP= 0.589D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.377957 Diff=-0.362D+00 RMSDP= 0.252D-02. It= 4 PL= 0.142D-02 DiagD=F ESCF= 3.330571 Diff=-0.474D-01 RMSDP= 0.310D-03. It= 5 PL= 0.579D-03 DiagD=F ESCF= 3.342819 Diff= 0.122D-01 RMSDP= 0.185D-03. It= 6 PL= 0.255D-03 DiagD=F ESCF= 3.342630 Diff=-0.189D-03 RMSDP= 0.231D-03. It= 7 PL= 0.873D-04 DiagD=F ESCF= 3.342428 Diff=-0.202D-03 RMSDP= 0.684D-04. It= 8 PL= 0.540D-04 DiagD=F ESCF= 3.342477 Diff= 0.494D-04 RMSDP= 0.525D-04. 3-point extrapolation. It= 9 PL= 0.357D-04 DiagD=F ESCF= 3.342464 Diff=-0.134D-04 RMSDP= 0.122D-03. It= 10 PL= 0.129D-03 DiagD=F ESCF= 3.342456 Diff=-0.765D-05 RMSDP= 0.617D-04. It= 11 PL= 0.410D-04 DiagD=F ESCF= 3.342471 Diff= 0.150D-04 RMSDP= 0.473D-04. It= 12 PL= 0.283D-04 DiagD=F ESCF= 3.342460 Diff=-0.109D-04 RMSDP= 0.123D-03. It= 13 PL= 0.494D-05 DiagD=F ESCF= 3.342416 Diff=-0.444D-04 RMSDP= 0.790D-05. 4-point extrapolation. It= 14 PL= 0.216D-05 DiagD=F ESCF= 3.342445 Diff= 0.291D-04 RMSDP= 0.611D-05. It= 15 PL= 0.229D-05 DiagD=F ESCF= 3.342446 Diff= 0.120D-05 RMSDP= 0.305D-04. It= 16 PL= 0.255D-05 DiagD=F ESCF= 3.342442 Diff=-0.388D-05 RMSDP= 0.277D-05. It= 17 PL= 0.122D-05 DiagD=F ESCF= 3.342444 Diff= 0.229D-05 RMSDP= 0.211D-05. 3-point extrapolation. It= 18 PL= 0.786D-06 DiagD=F ESCF= 3.342444 Diff=-0.218D-07 RMSDP= 0.448D-05. It= 19 PL= 0.285D-05 DiagD=F ESCF= 3.342444 Diff=-0.157D-07 RMSDP= 0.254D-05. It= 20 PL= 0.978D-06 DiagD=F ESCF= 3.342444 Diff= 0.298D-07 RMSDP= 0.195D-05. It= 21 PL= 0.698D-06 DiagD=F ESCF= 3.342444 Diff=-0.186D-07 RMSDP= 0.509D-05. It= 22 PL= 0.368D-06 DiagD=F ESCF= 3.342444 Diff=-0.761D-07 RMSDP= 0.321D-06. 4-point extrapolation. It= 23 PL= 0.237D-06 DiagD=F ESCF= 3.342444 Diff= 0.500D-07 RMSDP= 0.248D-06. It= 24 PL= 0.202D-06 DiagD=F ESCF= 3.342444 Diff= 0.196D-08 RMSDP= 0.121D-05. It= 25 PL= 0.181D-06 DiagD=F ESCF= 3.342444 Diff=-0.628D-08 RMSDP= 0.115D-06. It= 26 PL= 0.105D-06 DiagD=F ESCF= 3.342444 Diff= 0.369D-08 RMSDP= 0.849D-07. Energy= 0.122834968146 NIter= 27. Dipole moment= -0.251650 -0.014861 0.012581 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002451498 0.001327850 0.001591173 2 1 0.000746785 -0.004347259 0.000235315 3 6 0.000346927 0.001936217 -0.000442507 4 1 -0.002195533 0.003226842 -0.001027687 5 1 0.001602448 -0.001595519 -0.003095538 6 6 0.001441781 -0.003256194 0.004614858 7 1 0.000358205 -0.000301721 -0.000629343 8 1 -0.000280888 0.000847966 -0.000268750 9 6 -0.000678667 0.000192084 -0.002281965 10 1 0.000007847 0.001449783 -0.000493835 11 6 0.002425679 0.000344610 -0.002894359 12 1 -0.001309175 -0.000414302 -0.001615014 13 6 0.001606144 -0.001153141 0.001927745 14 1 -0.001198843 0.000031755 -0.001097378 15 1 -0.000671503 0.001731880 0.004010785 16 1 0.000250290 -0.000020851 0.001466499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614858 RMS 0.001821593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003103850 RMS 0.001005106 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 Eigenvalues --- -0.04395 0.00321 0.01439 0.01510 0.02115 Eigenvalues --- 0.02121 0.02227 0.04112 0.04260 0.04589 Eigenvalues --- 0.04952 0.05700 0.06663 0.06780 0.06997 Eigenvalues --- 0.07728 0.07963 0.08332 0.08451 0.08604 Eigenvalues --- 0.09481 0.10097 0.11077 0.15739 0.15873 Eigenvalues --- 0.18832 0.19696 0.21646 0.32632 0.32657 Eigenvalues --- 0.33606 0.33610 0.33627 0.33632 0.33672 Eigenvalues --- 0.33692 0.33841 0.33845 0.36526 0.37500 Eigenvalues --- 0.39467 0.557571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01082 0.49786 -0.05145 -0.00678 -0.00283 R6 R7 R8 R9 R10 1 -0.00708 -0.09829 -0.00538 -0.00541 0.52557 R11 R12 R13 R14 R15 1 -0.01208 -0.05183 -0.00666 0.00155 0.02290 R16 A1 A2 A3 A4 1 0.00140 -0.13855 0.02559 0.01772 0.01239 A5 A6 A7 A8 A9 1 -0.01532 0.01738 0.00333 -0.10656 -0.03146 A10 A11 A12 A13 A14 1 -0.01231 0.01563 0.05168 0.02643 0.03581 A15 A16 A17 A18 A19 1 -0.04577 -0.01146 -0.11601 0.02333 -0.11551 A20 A21 A22 A23 A24 1 0.02692 -0.05187 0.04666 0.01646 -0.00733 A25 A26 A27 A28 A29 1 0.00281 0.00882 -0.01667 0.01808 -0.00134 A30 D1 D2 D3 D4 1 -0.02306 -0.02813 -0.04828 -0.03617 -0.03647 D5 D6 D7 D8 D9 1 -0.05662 -0.04451 -0.01861 -0.03876 -0.02664 D10 D11 D12 D13 D14 1 -0.22431 -0.19007 -0.06728 -0.03304 -0.06520 D15 D16 D17 D18 D19 1 -0.03096 -0.18192 -0.03892 -0.02597 -0.17441 D20 D21 D22 D23 D24 1 -0.03141 -0.01846 -0.31830 -0.17531 -0.16235 D25 D26 D27 D28 D29 1 0.00582 -0.02387 -0.00937 0.00416 -0.02553 D30 D31 D32 D33 D34 1 -0.01103 0.03651 0.00682 0.02132 0.00165 D35 D36 D37 D38 D39 1 0.04728 0.11313 0.15876 -0.04568 -0.00005 D40 D41 D42 D43 1 0.01244 -0.03067 0.04453 0.00142 RFO step: Lambda0=3.256640736D-05 Lambda=-7.25795463D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03516975 RMS(Int)= 0.00064315 Iteration 2 RMS(Cart)= 0.00081766 RMS(Int)= 0.00018851 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07318 0.00032 0.00000 0.00143 0.00143 2.07461 R2 4.07546 -0.00110 0.00000 0.00105 0.00094 4.07640 R3 2.60673 0.00310 0.00000 0.00695 0.00688 2.61361 R4 2.08431 0.00004 0.00000 -0.00061 -0.00061 2.08370 R5 2.08441 -0.00020 0.00000 -0.00068 -0.00068 2.08373 R6 2.07353 0.00004 0.00000 -0.00016 -0.00016 2.07337 R7 2.60872 0.00071 0.00000 0.00169 0.00169 2.61040 R8 2.08404 -0.00019 0.00000 -0.00061 -0.00061 2.08343 R9 2.07386 0.00008 0.00000 0.00089 0.00089 2.07475 R10 3.99835 -0.00131 0.00000 -0.01811 -0.01805 3.98030 R11 2.07822 0.00001 0.00000 0.00056 0.00056 2.07878 R12 2.61150 -0.00051 0.00000 -0.00233 -0.00221 2.60929 R13 2.07962 -0.00025 0.00000 -0.00096 -0.00096 2.07866 R14 2.09027 0.00010 0.00000 -0.00081 -0.00081 2.08946 R15 2.62731 0.00046 0.00000 0.00441 0.00445 2.63175 R16 2.08640 -0.00015 0.00000 -0.00153 -0.00153 2.08487 A1 1.46660 0.00043 0.00000 0.00615 0.00630 1.47289 A2 2.17452 -0.00043 0.00000 -0.00915 -0.00920 2.16532 A3 2.00189 -0.00002 0.00000 0.00061 0.00058 2.00248 A4 1.83574 -0.00041 0.00000 -0.01298 -0.01375 1.82199 A5 1.79358 -0.00024 0.00000 -0.00372 -0.00329 1.79029 A6 2.02291 0.00051 0.00000 0.01255 0.01269 2.03560 A7 1.68169 -0.00013 0.00000 -0.00708 -0.00688 1.67480 A8 1.45797 0.00059 0.00000 0.01120 0.01162 1.46959 A9 1.92792 -0.00024 0.00000 -0.00409 -0.00479 1.92312 A10 2.01236 -0.00002 0.00000 0.00019 0.00018 2.01253 A11 2.03210 0.00015 0.00000 0.00640 0.00652 2.03862 A12 2.16273 -0.00022 0.00000 -0.00688 -0.00692 2.15582 A13 2.08577 -0.00001 0.00000 0.00249 0.00234 2.08812 A14 2.12036 -0.00019 0.00000 -0.00692 -0.00686 2.11350 A15 1.79673 0.00085 0.00000 0.01305 0.01260 1.80933 A16 2.00952 0.00003 0.00000 0.00082 0.00087 2.01039 A17 1.47781 0.00029 0.00000 0.01549 0.01569 1.49350 A18 1.76692 -0.00072 0.00000 -0.01768 -0.01757 1.74935 A19 1.57014 0.00006 0.00000 0.00689 0.00687 1.57700 A20 1.71749 -0.00006 0.00000 -0.01060 -0.01087 1.70662 A21 1.77815 0.00018 0.00000 0.00588 0.00608 1.78423 A22 2.13117 -0.00026 0.00000 -0.00644 -0.00646 2.12471 A23 2.00696 0.00011 0.00000 0.00026 0.00022 2.00718 A24 2.07380 0.00007 0.00000 0.00531 0.00541 2.07921 A25 2.05116 0.00037 0.00000 0.00838 0.00865 2.05981 A26 2.18156 -0.00063 0.00000 -0.01324 -0.01380 2.16776 A27 2.03586 0.00023 0.00000 0.00590 0.00615 2.04200 A28 2.14580 -0.00042 0.00000 -0.01103 -0.01139 2.13441 A29 2.07328 -0.00005 0.00000 0.00423 0.00441 2.07769 A30 2.05142 0.00042 0.00000 0.00681 0.00698 2.05840 D1 0.10852 0.00254 0.00000 0.08701 0.08700 0.19552 D2 2.11290 0.00257 0.00000 0.08850 0.08846 2.20136 D3 -2.00863 0.00253 0.00000 0.08483 0.08481 -1.92382 D4 2.27741 0.00218 0.00000 0.07834 0.07828 2.35569 D5 -2.00139 0.00221 0.00000 0.07983 0.07973 -1.92166 D6 0.16027 0.00217 0.00000 0.07616 0.07608 0.23635 D7 -1.88156 0.00247 0.00000 0.08509 0.08511 -1.79645 D8 0.12283 0.00250 0.00000 0.08658 0.08656 0.20938 D9 2.28448 0.00246 0.00000 0.08291 0.08291 2.36740 D10 -2.46527 -0.00131 0.00000 -0.04676 -0.04689 -2.51217 D11 0.86583 -0.00117 0.00000 -0.05422 -0.05423 0.81161 D12 2.19089 -0.00143 0.00000 -0.04246 -0.04238 2.14851 D13 -0.76119 -0.00128 0.00000 -0.04992 -0.04971 -0.81090 D14 0.22350 -0.00113 0.00000 -0.03586 -0.03574 0.18775 D15 -2.72858 -0.00098 0.00000 -0.04332 -0.04308 -2.77166 D16 2.26122 -0.00040 0.00000 -0.01640 -0.01653 2.24468 D17 -1.28566 -0.00086 0.00000 -0.02654 -0.02657 -1.31223 D18 0.66981 -0.00123 0.00000 -0.04264 -0.04287 0.62694 D19 0.36747 -0.00016 0.00000 -0.00849 -0.00844 0.35902 D20 3.10377 -0.00062 0.00000 -0.01863 -0.01848 3.08529 D21 -1.22394 -0.00098 0.00000 -0.03473 -0.03478 -1.25872 D22 -2.34491 0.00009 0.00000 -0.00801 -0.00814 -2.35304 D23 0.39140 -0.00037 0.00000 -0.01815 -0.01818 0.37323 D24 2.34687 -0.00074 0.00000 -0.03425 -0.03447 2.31240 D25 0.80534 -0.00063 0.00000 -0.00910 -0.00898 0.79636 D26 -1.33254 -0.00037 0.00000 -0.00278 -0.00259 -1.33513 D27 2.82237 -0.00049 0.00000 -0.00664 -0.00648 2.81589 D28 -1.27310 -0.00071 0.00000 -0.01521 -0.01533 -1.28843 D29 2.87220 -0.00045 0.00000 -0.00889 -0.00893 2.86327 D30 0.74394 -0.00056 0.00000 -0.01274 -0.01283 0.73111 D31 3.00976 -0.00080 0.00000 -0.01897 -0.01900 2.99077 D32 0.87188 -0.00054 0.00000 -0.01265 -0.01260 0.85928 D33 -1.25638 -0.00065 0.00000 -0.01651 -0.01649 -1.27288 D34 0.98910 0.00053 0.00000 0.02797 0.02779 1.01689 D35 -1.97767 0.00080 0.00000 0.02714 0.02705 -1.95062 D36 -0.67375 0.00056 0.00000 0.02787 0.02782 -0.64593 D37 2.64266 0.00083 0.00000 0.02703 0.02708 2.66974 D38 2.88438 0.00073 0.00000 0.03011 0.02998 2.91436 D39 -0.08239 0.00100 0.00000 0.02928 0.02924 -0.05315 D40 0.04453 0.00007 0.00000 0.00288 0.00286 0.04739 D41 3.01335 -0.00024 0.00000 0.00349 0.00338 3.01673 D42 -2.90904 0.00020 0.00000 -0.00478 -0.00468 -2.91372 D43 0.05978 -0.00011 0.00000 -0.00417 -0.00416 0.05562 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.151369 0.001800 NO RMS Displacement 0.035381 0.001200 NO Predicted change in Energy=-2.471987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384669 1.495671 0.397915 2 1 0 0.104390 1.366890 1.451532 3 6 0 -1.528697 0.583709 -0.002838 4 1 0 -1.904025 0.645579 1.032133 5 1 0 -1.700087 1.475862 -0.618060 6 6 0 -1.352958 -0.682170 -0.527089 7 1 0 -1.884485 -1.537113 -0.077573 8 1 0 -1.032904 -0.825626 -1.567472 9 6 0 0.341685 -1.410981 0.489503 10 1 0 -0.067224 -1.049357 1.444550 11 6 0 1.294148 0.692216 -0.265536 12 1 0 1.953799 1.164930 -1.016513 13 6 0 1.298066 -0.699216 -0.207112 14 1 0 1.992696 -1.242448 -0.870125 15 1 0 0.250251 2.517655 0.006366 16 1 0 0.260179 -2.496286 0.330042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097839 0.000000 3 C 2.157139 2.322830 0.000000 4 H 2.522500 2.174837 1.102662 0.000000 5 H 2.319224 2.747948 1.097183 1.858520 0.000000 6 C 2.935638 3.199602 1.381367 2.120794 2.187665 7 H 3.817450 3.837580 2.151756 2.448668 3.066618 8 H 3.355693 3.900634 2.163358 3.111470 2.577473 9 C 2.908413 2.949301 2.778402 3.093073 3.705319 10 H 2.788696 2.422344 2.626355 2.533127 3.646550 11 C 1.383062 2.195230 2.837119 3.451729 3.115095 12 H 2.138263 3.090688 3.673301 4.398805 3.688676 13 C 2.453138 2.905987 3.110983 3.687491 3.726763 14 H 3.419207 3.970445 4.060450 4.729447 4.592319 15 H 1.102646 1.853116 2.627716 3.032782 2.297620 16 H 3.994474 4.025685 3.577325 3.879178 4.529845 6 7 8 9 10 6 C 0.000000 7 H 1.102503 0.000000 8 H 1.097912 1.857741 0.000000 9 C 2.106286 2.300721 2.542298 0.000000 10 H 2.382288 2.420165 3.170941 1.100043 0.000000 11 C 2.994081 3.887023 3.068233 2.429138 2.794783 12 H 3.819157 4.786969 3.631290 3.391506 3.878716 13 C 2.670319 3.293552 2.701847 1.380777 2.171314 14 H 3.409543 3.968312 3.132777 2.145420 3.104557 15 H 3.618526 4.583152 3.911647 3.959288 3.859111 16 H 2.574470 2.384480 2.839669 1.099980 1.855512 11 12 13 14 15 11 C 0.000000 12 H 1.105696 0.000000 13 C 1.392664 2.135452 0.000000 14 H 2.143927 2.412138 1.103267 0.000000 15 H 2.120349 2.403793 3.389948 4.235885 0.000000 16 H 3.404460 4.252771 2.143642 2.452371 5.024387 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 0.544727 1.461447 0.343426 2 1 0 0.252854 1.414395 1.400708 3 6 0 -1.462621 0.761741 -0.022923 4 1 0 -1.826656 0.914083 1.006705 5 1 0 -1.529547 1.638840 -0.678689 6 6 0 -1.436667 -0.538558 -0.488457 7 1 0 -2.063742 -1.304245 -0.002645 8 1 0 -1.137062 -0.765638 -1.520001 9 6 0 0.162746 -1.413110 0.566757 10 1 0 -0.199754 -0.963098 1.502801 11 6 0 1.353200 0.527944 -0.279315 12 1 0 2.062450 0.885725 -1.048418 13 6 0 1.194690 -0.850319 -0.157745 14 1 0 1.820171 -1.500552 -0.792700 15 1 0 0.530005 2.473228 -0.094652 16 1 0 -0.045171 -2.487613 0.456435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3704931 3.8255095 2.4169603 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 124.6546441652 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= 9.057143 Diff= 0.472D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.674475 Diff=-0.538D+01 RMSDP= 0.589D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.312029 Diff=-0.362D+00 RMSDP= 0.251D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.264941 Diff=-0.471D-01 RMSDP= 0.278D-03. It= 5 PL= 0.564D-03 DiagD=F ESCF= 3.277207 Diff= 0.123D-01 RMSDP= 0.151D-03. It= 6 PL= 0.238D-03 DiagD=F ESCF= 3.277073 Diff=-0.135D-03 RMSDP= 0.175D-03. It= 7 PL= 0.738D-04 DiagD=F ESCF= 3.276952 Diff=-0.120D-03 RMSDP= 0.489D-04. It= 8 PL= 0.437D-04 DiagD=F ESCF= 3.276985 Diff= 0.324D-04 RMSDP= 0.374D-04. 3-point extrapolation. It= 9 PL= 0.277D-04 DiagD=F ESCF= 3.276978 Diff=-0.683D-05 RMSDP= 0.790D-04. It= 10 PL= 0.942D-04 DiagD=F ESCF= 3.276973 Diff=-0.502D-05 RMSDP= 0.453D-04. It= 11 PL= 0.327D-04 DiagD=F ESCF= 3.276982 Diff= 0.950D-05 RMSDP= 0.346D-04. It= 12 PL= 0.218D-04 DiagD=F ESCF= 3.276977 Diff=-0.585D-05 RMSDP= 0.821D-04. It= 13 PL= 0.373D-05 DiagD=F ESCF= 3.276956 Diff=-0.203D-04 RMSDP= 0.735D-05. 4-point extrapolation. It= 14 PL= 0.221D-05 DiagD=F ESCF= 3.276969 Diff= 0.124D-04 RMSDP= 0.568D-05. It= 15 PL= 0.287D-05 DiagD=F ESCF= 3.276969 Diff= 0.438D-06 RMSDP= 0.285D-04. It= 16 PL= 0.204D-05 DiagD=F ESCF= 3.276966 Diff=-0.294D-05 RMSDP= 0.320D-05. It= 17 PL= 0.112D-05 DiagD=F ESCF= 3.276968 Diff= 0.219D-05 RMSDP= 0.243D-05. 3-point extrapolation. It= 18 PL= 0.798D-06 DiagD=F ESCF= 3.276968 Diff=-0.290D-07 RMSDP= 0.558D-05. It= 19 PL= 0.299D-05 DiagD=F ESCF= 3.276968 Diff=-0.171D-07 RMSDP= 0.287D-05. It= 20 PL= 0.968D-06 DiagD=F ESCF= 3.276968 Diff= 0.331D-07 RMSDP= 0.219D-05. It= 21 PL= 0.693D-06 DiagD=F ESCF= 3.276968 Diff=-0.236D-07 RMSDP= 0.613D-05. It= 22 PL= 0.340D-06 DiagD=F ESCF= 3.276968 Diff=-0.108D-06 RMSDP= 0.256D-06. 4-point extrapolation. It= 23 PL= 0.210D-06 DiagD=F ESCF= 3.276968 Diff= 0.752D-07 RMSDP= 0.199D-06. It= 24 PL= 0.147D-06 DiagD=F ESCF= 3.276968 Diff= 0.226D-08 RMSDP= 0.556D-06. It= 25 PL= 0.703D-07 DiagD=F ESCF= 3.276968 Diff=-0.338D-08 RMSDP= 0.237D-07. Energy= 0.120428725159 NIter= 26. Dipole moment= -0.247671 -0.022898 0.017863 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462628 -0.001226640 -0.000571134 2 1 0.001038812 -0.003758672 -0.000217219 3 6 0.000713282 0.001929331 -0.000087583 4 1 -0.001999994 0.002864388 -0.001184480 5 1 0.001794628 -0.001375902 -0.002718685 6 6 0.001039643 -0.002846266 0.004219197 7 1 0.000474490 -0.000271894 -0.000299021 8 1 -0.000646086 0.000595798 -0.000415635 9 6 -0.002052215 -0.000856885 -0.001110869 10 1 -0.000136394 0.000948976 -0.000183278 11 6 0.000063626 0.001540323 -0.000995370 12 1 -0.001514526 -0.000374346 -0.000870201 13 6 0.002789414 0.001968487 0.000809898 14 1 -0.000821414 0.000228495 -0.000923429 15 1 -0.000357532 0.000752143 0.003489607 16 1 0.000076894 -0.000117336 0.001058201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219197 RMS 0.001564985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002350078 RMS 0.000865963 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 Eigenvalues --- -0.04394 0.00334 0.01465 0.01514 0.02118 Eigenvalues --- 0.02126 0.02233 0.04115 0.04290 0.04615 Eigenvalues --- 0.04953 0.05763 0.06651 0.06838 0.07011 Eigenvalues --- 0.07688 0.08019 0.08296 0.08472 0.08606 Eigenvalues --- 0.09437 0.10055 0.11053 0.15741 0.15875 Eigenvalues --- 0.18903 0.19654 0.21575 0.32633 0.32658 Eigenvalues --- 0.33606 0.33611 0.33627 0.33632 0.33673 Eigenvalues --- 0.33692 0.33841 0.33845 0.36494 0.37507 Eigenvalues --- 0.39501 0.557551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01095 0.49814 -0.05239 -0.00681 -0.00281 R6 R7 R8 R9 R10 1 -0.00704 -0.09826 -0.00537 -0.00547 0.52791 R11 R12 R13 R14 R15 1 -0.01209 -0.05175 -0.00659 0.00153 0.02216 R16 A1 A2 A3 A4 1 0.00153 -0.14003 0.02536 0.01758 0.01453 A5 A6 A7 A8 A9 1 -0.01526 0.01574 0.00502 -0.10989 -0.03095 A10 A11 A12 A13 A14 1 -0.01221 0.01553 0.05206 0.02878 0.03568 A15 A16 A17 A18 A19 1 -0.04585 -0.01169 -0.11936 0.02541 -0.11617 A20 A21 A22 A23 A24 1 0.02819 -0.05303 0.04621 0.01701 -0.00698 A25 A26 A27 A28 A29 1 0.00242 0.00937 -0.01684 0.01761 -0.00101 A30 D1 D2 D3 D4 1 -0.02296 -0.03442 -0.05450 -0.04356 -0.04146 D5 D6 D7 D8 D9 1 -0.06154 -0.05061 -0.02448 -0.04456 -0.03362 D10 D11 D12 D13 D14 1 -0.22020 -0.18488 -0.06372 -0.02841 -0.06215 D15 D16 D17 D18 D19 1 -0.02684 -0.17891 -0.03486 -0.01898 -0.17359 D20 D21 D22 D23 D24 1 -0.02953 -0.01366 -0.31826 -0.17420 -0.15833 D25 D26 D27 D28 D29 1 0.00693 -0.02334 -0.00975 0.00760 -0.02266 D30 D31 D32 D33 D34 1 -0.00908 0.03898 0.00872 0.02230 0.00017 D35 D36 D37 D38 D39 1 0.04578 0.11176 0.15738 -0.04749 -0.00187 D40 D41 D42 D43 1 0.01256 -0.03055 0.04573 0.00263 RFO step: Lambda0=3.707030746D-05 Lambda=-5.92430396D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.03470552 RMS(Int)= 0.00060620 Iteration 2 RMS(Cart)= 0.00077337 RMS(Int)= 0.00018001 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00018001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07461 -0.00003 0.00000 0.00047 0.00047 2.07508 R2 4.07640 -0.00120 0.00000 -0.00288 -0.00299 4.07341 R3 2.61361 -0.00140 0.00000 -0.00711 -0.00715 2.60646 R4 2.08370 -0.00050 0.00000 -0.00247 -0.00247 2.08123 R5 2.08373 -0.00027 0.00000 -0.00098 -0.00098 2.08275 R6 2.07337 0.00013 0.00000 0.00035 0.00035 2.07372 R7 2.61040 0.00048 0.00000 0.00118 0.00116 2.61156 R8 2.08343 -0.00014 0.00000 -0.00072 -0.00072 2.08271 R9 2.07475 0.00013 0.00000 0.00115 0.00115 2.07590 R10 3.98030 -0.00126 0.00000 -0.01033 -0.01025 3.97006 R11 2.07878 0.00020 0.00000 0.00111 0.00111 2.07989 R12 2.60929 0.00188 0.00000 0.00509 0.00517 2.61446 R13 2.07866 -0.00004 0.00000 -0.00039 -0.00039 2.07828 R14 2.08946 -0.00047 0.00000 -0.00290 -0.00290 2.08657 R15 2.63175 -0.00119 0.00000 0.00104 0.00107 2.63282 R16 2.08487 -0.00007 0.00000 -0.00135 -0.00135 2.08352 A1 1.47289 0.00017 0.00000 0.00749 0.00765 1.48054 A2 2.16532 -0.00040 0.00000 -0.00995 -0.00996 2.15536 A3 2.00248 0.00018 0.00000 0.00245 0.00242 2.00490 A4 1.82199 0.00052 0.00000 -0.00946 -0.01022 1.81177 A5 1.79029 -0.00044 0.00000 -0.00267 -0.00227 1.78803 A6 2.03560 0.00009 0.00000 0.00909 0.00921 2.04482 A7 1.67480 0.00006 0.00000 -0.00783 -0.00754 1.66726 A8 1.46959 0.00045 0.00000 0.01068 0.01106 1.48065 A9 1.92312 -0.00040 0.00000 -0.00292 -0.00367 1.91945 A10 2.01253 -0.00001 0.00000 0.00068 0.00068 2.01321 A11 2.03862 0.00016 0.00000 0.00683 0.00691 2.04553 A12 2.15582 -0.00019 0.00000 -0.00775 -0.00775 2.14807 A13 2.08812 0.00027 0.00000 0.00359 0.00350 2.09162 A14 2.11350 -0.00036 0.00000 -0.00726 -0.00722 2.10629 A15 1.80933 0.00014 0.00000 0.01135 0.01085 1.82018 A16 2.01039 -0.00002 0.00000 0.00062 0.00066 2.01106 A17 1.49350 0.00031 0.00000 0.01374 0.01389 1.50739 A18 1.74935 -0.00012 0.00000 -0.01604 -0.01586 1.73349 A19 1.57700 0.00018 0.00000 0.00363 0.00357 1.58057 A20 1.70662 -0.00020 0.00000 -0.00936 -0.00950 1.69712 A21 1.78423 0.00004 0.00000 0.00479 0.00494 1.78917 A22 2.12471 -0.00039 0.00000 -0.00512 -0.00518 2.11953 A23 2.00718 -0.00002 0.00000 -0.00110 -0.00112 2.00606 A24 2.07921 0.00038 0.00000 0.00652 0.00662 2.08582 A25 2.05981 0.00003 0.00000 0.00652 0.00675 2.06656 A26 2.16776 -0.00037 0.00000 -0.01314 -0.01360 2.15416 A27 2.04200 0.00032 0.00000 0.00713 0.00734 2.04934 A28 2.13441 -0.00049 0.00000 -0.00955 -0.00990 2.12450 A29 2.07769 0.00030 0.00000 0.00556 0.00574 2.08343 A30 2.05840 0.00015 0.00000 0.00354 0.00369 2.06209 D1 0.19552 0.00234 0.00000 0.08867 0.08869 0.28421 D2 2.20136 0.00235 0.00000 0.09058 0.09055 2.29190 D3 -1.92382 0.00226 0.00000 0.08591 0.08591 -1.83790 D4 2.35569 0.00199 0.00000 0.07970 0.07969 2.43538 D5 -1.92166 0.00201 0.00000 0.08161 0.08155 -1.84011 D6 0.23635 0.00192 0.00000 0.07693 0.07692 0.31327 D7 -1.79645 0.00211 0.00000 0.08464 0.08466 -1.71179 D8 0.20938 0.00212 0.00000 0.08655 0.08652 0.29590 D9 2.36740 0.00204 0.00000 0.08187 0.08189 2.44929 D10 -2.51217 -0.00076 0.00000 -0.04342 -0.04356 -2.55572 D11 0.81161 -0.00070 0.00000 -0.04765 -0.04765 0.76396 D12 2.14851 -0.00121 0.00000 -0.04329 -0.04319 2.10532 D13 -0.81090 -0.00116 0.00000 -0.04751 -0.04728 -0.85818 D14 0.18775 -0.00105 0.00000 -0.03829 -0.03819 0.14956 D15 -2.77166 -0.00099 0.00000 -0.04252 -0.04228 -2.81394 D16 2.24468 -0.00039 0.00000 -0.02326 -0.02332 2.22136 D17 -1.31223 -0.00069 0.00000 -0.03155 -0.03151 -1.34375 D18 0.62694 -0.00091 0.00000 -0.04706 -0.04716 0.57978 D19 0.35902 -0.00029 0.00000 -0.01535 -0.01529 0.34373 D20 3.08529 -0.00059 0.00000 -0.02364 -0.02348 3.06181 D21 -1.25872 -0.00082 0.00000 -0.03916 -0.03913 -1.29784 D22 -2.35304 -0.00018 0.00000 -0.01512 -0.01525 -2.36830 D23 0.37323 -0.00048 0.00000 -0.02341 -0.02344 0.34978 D24 2.31240 -0.00071 0.00000 -0.03892 -0.03909 2.27331 D25 0.79636 -0.00010 0.00000 0.00299 0.00312 0.79948 D26 -1.33513 0.00028 0.00000 0.00845 0.00867 -1.32646 D27 2.81589 -0.00007 0.00000 0.00328 0.00342 2.81931 D28 -1.28843 -0.00047 0.00000 -0.00449 -0.00457 -1.29300 D29 2.86327 -0.00008 0.00000 0.00097 0.00097 2.86424 D30 0.73111 -0.00043 0.00000 -0.00420 -0.00428 0.72683 D31 2.99077 -0.00050 0.00000 -0.00739 -0.00740 2.98337 D32 0.85928 -0.00011 0.00000 -0.00193 -0.00185 0.85743 D33 -1.27288 -0.00046 0.00000 -0.00710 -0.00710 -1.27998 D34 1.01689 0.00046 0.00000 0.02286 0.02270 1.03958 D35 -1.95062 0.00072 0.00000 0.02555 0.02546 -1.92516 D36 -0.64593 0.00045 0.00000 0.02547 0.02541 -0.62053 D37 2.66974 0.00071 0.00000 0.02815 0.02817 2.69791 D38 2.91436 0.00051 0.00000 0.02481 0.02471 2.93907 D39 -0.05315 0.00076 0.00000 0.02749 0.02747 -0.02567 D40 0.04739 0.00013 0.00000 0.00252 0.00247 0.04986 D41 3.01673 -0.00011 0.00000 0.00008 -0.00004 3.01669 D42 -2.91372 0.00022 0.00000 -0.00163 -0.00155 -2.91527 D43 0.05562 -0.00002 0.00000 -0.00408 -0.00407 0.05155 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.143017 0.001800 NO RMS Displacement 0.034860 0.001200 NO Predicted change in Energy=-2.070736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387416 1.478119 0.422408 2 1 0 0.113441 1.296384 1.470122 3 6 0 -1.524925 0.591209 -0.027886 4 1 0 -1.930290 0.689294 0.992299 5 1 0 -1.666509 1.465528 -0.675752 6 6 0 -1.348112 -0.689177 -0.516978 7 1 0 -1.890203 -1.531531 -0.057356 8 1 0 -1.018815 -0.853329 -1.552044 9 6 0 0.348292 -1.401847 0.496896 10 1 0 -0.048386 -1.021276 1.450418 11 6 0 1.284878 0.697626 -0.276018 12 1 0 1.921963 1.182443 -1.036447 13 6 0 1.292922 -0.694660 -0.225370 14 1 0 1.967828 -1.236123 -0.908699 15 1 0 0.253335 2.516927 0.082047 16 1 0 0.266667 -2.490273 0.362083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098086 0.000000 3 C 2.155555 2.329279 0.000000 4 H 2.513718 2.184882 1.102143 0.000000 5 H 2.329103 2.793136 1.097365 1.858632 0.000000 6 C 2.931156 3.166569 1.381978 2.125331 2.183882 7 H 3.804696 3.787464 2.154141 2.456715 3.068357 8 H 3.363272 3.877727 2.160069 3.111938 2.562128 9 C 2.881194 2.877981 2.785069 3.132129 3.695452 10 H 2.737463 2.323387 2.639254 2.584084 3.650085 11 C 1.379278 2.186272 2.822745 3.456300 3.075736 12 H 2.137878 3.092996 3.639751 4.381651 3.617647 13 C 2.441419 2.868820 3.103663 3.713105 3.691543 14 H 3.411256 3.938419 4.039097 4.745140 4.534490 15 H 1.101338 1.853657 2.623486 2.989484 2.316354 16 H 3.970687 3.948418 3.585723 3.915794 4.523565 6 7 8 9 10 6 C 0.000000 7 H 1.102123 0.000000 8 H 1.098519 1.858323 0.000000 9 C 2.100863 2.309735 2.523491 0.000000 10 H 2.381224 2.434345 3.159861 1.100633 0.000000 11 C 2.985619 3.885627 3.056257 2.425361 2.777193 12 H 3.803446 4.780888 3.613639 3.392069 3.863050 13 C 2.657090 3.295583 2.670088 1.383512 2.171187 14 H 3.383497 3.961876 3.079036 2.150827 3.110742 15 H 3.633533 4.583034 3.955660 3.941814 3.805569 16 H 2.573753 2.397333 2.827708 1.099776 1.855177 11 12 13 14 15 11 C 0.000000 12 H 1.104163 0.000000 13 C 1.393230 2.139405 0.000000 14 H 2.146181 2.422372 1.102552 0.000000 15 H 2.121827 2.411680 3.389622 4.243401 0.000000 16 H 3.406850 4.264356 2.150006 2.466116 5.015042 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 0.543893 1.446127 0.366117 2 1 0 0.254297 1.347201 1.420698 3 6 0 -1.459524 0.765512 -0.045589 4 1 0 -1.847433 0.958076 0.967902 5 1 0 -1.501438 1.618565 -0.734613 6 6 0 -1.433296 -0.548501 -0.472845 7 1 0 -2.067429 -1.299863 0.025158 8 1 0 -1.128621 -0.798542 -1.498221 9 6 0 0.172926 -1.403261 0.577424 10 1 0 -0.173978 -0.934589 1.510910 11 6 0 1.342938 0.534971 -0.292465 12 1 0 2.029158 0.906339 -1.073723 13 6 0 1.190425 -0.844950 -0.175631 14 1 0 1.796036 -1.492539 -0.830980 15 1 0 0.529447 2.476122 -0.023558 16 1 0 -0.034213 -2.480156 0.494361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3848463 3.8369871 2.4377302 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 124.8540575973 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= 8.993747 Diff= 0.466D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.617684 Diff=-0.538D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.256953 Diff=-0.361D+00 RMSDP= 0.249D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.210400 Diff=-0.466D-01 RMSDP= 0.279D-03. It= 5 PL= 0.561D-03 DiagD=F ESCF= 3.222519 Diff= 0.121D-01 RMSDP= 0.157D-03. It= 6 PL= 0.244D-03 DiagD=F ESCF= 3.222377 Diff=-0.142D-03 RMSDP= 0.187D-03. It= 7 PL= 0.703D-04 DiagD=F ESCF= 3.222242 Diff=-0.135D-03 RMSDP= 0.533D-04. It= 8 PL= 0.414D-04 DiagD=F ESCF= 3.222277 Diff= 0.351D-04 RMSDP= 0.407D-04. 3-point extrapolation. It= 9 PL= 0.262D-04 DiagD=F ESCF= 3.222269 Diff=-0.811D-05 RMSDP= 0.861D-04. It= 10 PL= 0.892D-04 DiagD=F ESCF= 3.222263 Diff=-0.592D-05 RMSDP= 0.493D-04. It= 11 PL= 0.308D-04 DiagD=F ESCF= 3.222274 Diff= 0.112D-04 RMSDP= 0.376D-04. It= 12 PL= 0.205D-04 DiagD=F ESCF= 3.222268 Diff=-0.692D-05 RMSDP= 0.893D-04. 3-point extrapolation. It= 13 PL= 0.382D-05 DiagD=F ESCF= 3.222243 Diff=-0.241D-04 RMSDP= 0.768D-05. It= 14 PL= 0.265D-05 DiagD=F ESCF= 3.222260 Diff= 0.161D-04 RMSDP= 0.575D-05. It= 15 PL= 0.182D-05 DiagD=F ESCF= 3.222258 Diff=-0.157D-05 RMSDP= 0.129D-04. It= 16 PL= 0.975D-06 DiagD=F ESCF= 3.222258 Diff=-0.511D-06 RMSDP= 0.136D-05. 4-point extrapolation. It= 17 PL= 0.601D-06 DiagD=F ESCF= 3.222258 Diff= 0.295D-06 RMSDP= 0.105D-05. It= 18 PL= 0.628D-06 DiagD=F ESCF= 3.222258 Diff= 0.147D-07 RMSDP= 0.690D-06. It= 19 PL= 0.253D-06 DiagD=F ESCF= 3.222258 Diff=-0.244D-07 RMSDP= 0.529D-06. It= 20 PL= 0.193D-06 DiagD=F ESCF= 3.222258 Diff=-0.137D-08 RMSDP= 0.404D-06. 3-point extrapolation. It= 21 PL= 0.146D-06 DiagD=F ESCF= 3.222258 Diff=-0.794D-09 RMSDP= 0.118D-05. It= 22 PL= 0.633D-06 DiagD=F ESCF= 3.222258 Diff=-0.277D-09 RMSDP= 0.455D-06. It= 23 PL= 0.174D-06 DiagD=F ESCF= 3.222258 Diff= 0.559D-09 RMSDP= 0.347D-06. It= 24 PL= 0.127D-06 DiagD=F ESCF= 3.222258 Diff=-0.590D-09 RMSDP= 0.892D-06. It= 25 PL= 0.464D-07 DiagD=F ESCF= 3.222258 Diff=-0.235D-08 RMSDP= 0.573D-07. Energy= 0.118418112022 NIter= 26. Dipole moment= -0.244209 -0.026447 0.023306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002859534 0.001555100 0.001521614 2 1 0.000721289 -0.002933161 -0.000016959 3 6 0.000506197 0.001567226 -0.000022514 4 1 -0.001788071 0.002544712 -0.001203707 5 1 0.001887305 -0.001234700 -0.002240518 6 6 0.000757654 -0.002216434 0.003614140 7 1 0.000635293 -0.000196257 0.000043915 8 1 -0.000931984 0.000288178 -0.000411694 9 6 -0.000219060 0.000371124 -0.002289837 10 1 0.000038579 0.000468992 -0.000211379 11 6 0.002104114 -0.000681041 -0.002504793 12 1 -0.000763437 -0.000246073 -0.001052103 13 6 0.001099764 -0.000423906 0.001757634 14 1 -0.000656713 -0.000039405 -0.000490551 15 1 -0.000703218 0.000994230 0.002990844 16 1 0.000171822 0.000181415 0.000515908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614140 RMS 0.001447761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003303101 RMS 0.000772259 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 Eigenvalues --- -0.04398 0.00322 0.01497 0.01519 0.02119 Eigenvalues --- 0.02137 0.02241 0.04118 0.04314 0.04641 Eigenvalues --- 0.04955 0.05803 0.06635 0.06888 0.07023 Eigenvalues --- 0.07657 0.08062 0.08275 0.08482 0.08632 Eigenvalues --- 0.09403 0.10022 0.11042 0.15733 0.15873 Eigenvalues --- 0.18984 0.19642 0.21500 0.32633 0.32658 Eigenvalues --- 0.33606 0.33612 0.33627 0.33632 0.33673 Eigenvalues --- 0.33692 0.33841 0.33845 0.36455 0.37514 Eigenvalues --- 0.39543 0.557521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01093 0.49870 -0.05151 -0.00665 -0.00278 R6 R7 R8 R9 R10 1 -0.00704 -0.09813 -0.00536 -0.00553 0.52949 R11 R12 R13 R14 R15 1 -0.01217 -0.05272 -0.00661 0.00174 0.02188 R16 A1 A2 A3 A4 1 0.00159 -0.14152 0.02557 0.01752 0.01614 A5 A6 A7 A8 A9 1 -0.01544 0.01480 0.00651 -0.11313 -0.03027 A10 A11 A12 A13 A14 1 -0.01215 0.01540 0.05245 0.03079 0.03548 A15 A16 A17 A18 A19 1 -0.04532 -0.01187 -0.12226 0.02695 -0.11647 A20 A21 A22 A23 A24 1 0.02910 -0.05388 0.04545 0.01743 -0.00675 A25 A26 A27 A28 A29 1 0.00231 0.00976 -0.01716 0.01664 -0.00073 A30 D1 D2 D3 D4 1 -0.02239 -0.03829 -0.05819 -0.04844 -0.04427 D5 D6 D7 D8 D9 1 -0.06416 -0.05441 -0.02774 -0.04763 -0.03789 D10 D11 D12 D13 D14 1 -0.21744 -0.18141 -0.06124 -0.02521 -0.05996 D15 D16 D17 D18 D19 1 -0.02393 -0.17602 -0.03120 -0.01273 -0.17272 D20 D21 D22 D23 D24 1 -0.02790 -0.00943 -0.31797 -0.17316 -0.15468 D25 D26 D27 D28 D29 1 0.00690 -0.02362 -0.01071 0.00982 -0.02070 D30 D31 D32 D33 D34 1 -0.00779 0.04020 0.00968 0.02259 -0.00056 D35 D36 D37 D38 D39 1 0.04498 0.11112 0.15666 -0.04848 -0.00294 D40 D41 D42 D43 1 0.01275 -0.03020 0.04664 0.00369 RFO step: Lambda0=2.734158487D-05 Lambda=-4.73985452D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.03367624 RMS(Int)= 0.00060490 Iteration 2 RMS(Cart)= 0.00075954 RMS(Int)= 0.00018126 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07508 0.00029 0.00000 0.00166 0.00166 2.07674 R2 4.07341 -0.00108 0.00000 -0.00335 -0.00348 4.06993 R3 2.60646 0.00330 0.00000 0.00795 0.00792 2.61437 R4 2.08123 0.00010 0.00000 -0.00048 -0.00048 2.08075 R5 2.08275 -0.00023 0.00000 -0.00095 -0.00095 2.08180 R6 2.07372 0.00010 0.00000 0.00038 0.00038 2.07410 R7 2.61156 0.00077 0.00000 0.00181 0.00174 2.61330 R8 2.08271 -0.00014 0.00000 -0.00081 -0.00081 2.08190 R9 2.07590 0.00007 0.00000 0.00103 0.00103 2.07692 R10 3.97006 -0.00089 0.00000 -0.00783 -0.00779 3.96227 R11 2.07989 -0.00003 0.00000 0.00030 0.00030 2.08020 R12 2.61446 -0.00070 0.00000 -0.00298 -0.00284 2.61162 R13 2.07828 -0.00026 0.00000 -0.00113 -0.00113 2.07715 R14 2.08657 0.00018 0.00000 -0.00063 -0.00063 2.08593 R15 2.63282 0.00004 0.00000 0.00345 0.00355 2.63637 R16 2.08352 -0.00008 0.00000 -0.00131 -0.00131 2.08222 A1 1.48054 0.00039 0.00000 0.00594 0.00605 1.48659 A2 2.15536 -0.00037 0.00000 -0.00897 -0.00903 2.14633 A3 2.00490 -0.00009 0.00000 -0.00028 -0.00031 2.00458 A4 1.81177 -0.00043 0.00000 -0.01286 -0.01354 1.79823 A5 1.78803 -0.00014 0.00000 -0.00200 -0.00161 1.78642 A6 2.04482 0.00051 0.00000 0.01248 0.01263 2.05745 A7 1.66726 -0.00030 0.00000 -0.00957 -0.00933 1.65794 A8 1.48065 0.00042 0.00000 0.01115 0.01161 1.49226 A9 1.91945 -0.00006 0.00000 -0.00124 -0.00203 1.91742 A10 2.01321 -0.00003 0.00000 0.00054 0.00053 2.01374 A11 2.04553 0.00033 0.00000 0.00880 0.00893 2.05446 A12 2.14807 -0.00034 0.00000 -0.00985 -0.00989 2.13818 A13 2.09162 0.00015 0.00000 0.00335 0.00321 2.09483 A14 2.10629 -0.00027 0.00000 -0.00745 -0.00736 2.09893 A15 1.82018 0.00068 0.00000 0.01478 0.01422 1.83439 A16 2.01106 -0.00002 0.00000 -0.00015 -0.00013 2.01093 A17 1.50739 0.00014 0.00000 0.01309 0.01330 1.52069 A18 1.73349 -0.00047 0.00000 -0.01653 -0.01635 1.71714 A19 1.58057 -0.00011 0.00000 0.00251 0.00250 1.58307 A20 1.69712 0.00028 0.00000 -0.00454 -0.00474 1.69238 A21 1.78917 0.00001 0.00000 0.00439 0.00454 1.79370 A22 2.11953 -0.00019 0.00000 -0.00411 -0.00414 2.11539 A23 2.00606 0.00007 0.00000 -0.00091 -0.00093 2.00513 A24 2.08582 0.00003 0.00000 0.00399 0.00407 2.08989 A25 2.06656 0.00025 0.00000 0.00685 0.00706 2.07361 A26 2.15416 -0.00029 0.00000 -0.01046 -0.01087 2.14329 A27 2.04934 0.00001 0.00000 0.00383 0.00402 2.05336 A28 2.12450 -0.00026 0.00000 -0.00819 -0.00842 2.11608 A29 2.08343 -0.00007 0.00000 0.00287 0.00299 2.08642 A30 2.06209 0.00028 0.00000 0.00476 0.00486 2.06696 D1 0.28421 0.00188 0.00000 0.08789 0.08790 0.37211 D2 2.29190 0.00189 0.00000 0.08967 0.08962 2.38152 D3 -1.83790 0.00168 0.00000 0.08314 0.08312 -1.75478 D4 2.43538 0.00156 0.00000 0.07935 0.07929 2.51467 D5 -1.84011 0.00158 0.00000 0.08113 0.08101 -1.75910 D6 0.31327 0.00136 0.00000 0.07461 0.07452 0.38778 D7 -1.71179 0.00189 0.00000 0.08699 0.08700 -1.62478 D8 0.29590 0.00191 0.00000 0.08877 0.08873 0.38463 D9 2.44929 0.00169 0.00000 0.08224 0.08223 2.53151 D10 -2.55572 -0.00078 0.00000 -0.04316 -0.04328 -2.59900 D11 0.76396 -0.00061 0.00000 -0.04517 -0.04518 0.71878 D12 2.10532 -0.00085 0.00000 -0.03927 -0.03920 2.06611 D13 -0.85818 -0.00069 0.00000 -0.04128 -0.04110 -0.89929 D14 0.14956 -0.00065 0.00000 -0.03434 -0.03423 0.11533 D15 -2.81394 -0.00048 0.00000 -0.03635 -0.03613 -2.85007 D16 2.22136 -0.00061 0.00000 -0.02765 -0.02777 2.19359 D17 -1.34375 -0.00099 0.00000 -0.03921 -0.03921 -1.38296 D18 0.57978 -0.00122 0.00000 -0.05298 -0.05319 0.52659 D19 0.34373 -0.00037 0.00000 -0.01966 -0.01961 0.32412 D20 3.06181 -0.00075 0.00000 -0.03123 -0.03106 3.03075 D21 -1.29784 -0.00099 0.00000 -0.04500 -0.04504 -1.34288 D22 -2.36830 -0.00026 0.00000 -0.01870 -0.01885 -2.38715 D23 0.34978 -0.00064 0.00000 -0.03026 -0.03030 0.31949 D24 2.27331 -0.00087 0.00000 -0.04404 -0.04427 2.22904 D25 0.79948 -0.00005 0.00000 0.01291 0.01305 0.81253 D26 -1.32646 0.00013 0.00000 0.01709 0.01729 -1.30917 D27 2.81931 0.00000 0.00000 0.01312 0.01327 2.83259 D28 -1.29300 -0.00029 0.00000 0.00500 0.00490 -1.28810 D29 2.86424 -0.00011 0.00000 0.00918 0.00914 2.87338 D30 0.72683 -0.00024 0.00000 0.00521 0.00512 0.73195 D31 2.98337 -0.00029 0.00000 0.00328 0.00326 2.98663 D32 0.85743 -0.00011 0.00000 0.00746 0.00750 0.86493 D33 -1.27998 -0.00024 0.00000 0.00349 0.00348 -1.27650 D34 1.03958 0.00003 0.00000 0.01671 0.01654 1.05612 D35 -1.92516 0.00032 0.00000 0.01989 0.01980 -1.90536 D36 -0.62053 0.00002 0.00000 0.01731 0.01728 -0.60325 D37 2.69791 0.00031 0.00000 0.02050 0.02054 2.71845 D38 2.93907 0.00023 0.00000 0.02034 0.02024 2.95932 D39 -0.02567 0.00052 0.00000 0.02353 0.02350 -0.00217 D40 0.04986 0.00008 0.00000 0.00109 0.00107 0.05093 D41 3.01669 -0.00024 0.00000 -0.00222 -0.00232 3.01437 D42 -2.91527 0.00022 0.00000 -0.00121 -0.00112 -2.91639 D43 0.05155 -0.00010 0.00000 -0.00452 -0.00451 0.04704 Item Value Threshold Converged? Maximum Force 0.003303 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.141661 0.001800 NO RMS Displacement 0.033796 0.001200 NO Predicted change in Energy=-1.701809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386656 1.465838 0.448205 2 1 0 0.113987 1.235252 1.487534 3 6 0 -1.520886 0.600473 -0.052704 4 1 0 -1.955644 0.739870 0.949875 5 1 0 -1.630838 1.452535 -0.735748 6 6 0 -1.345276 -0.695205 -0.503027 7 1 0 -1.896478 -1.523012 -0.029059 8 1 0 -1.013543 -0.883097 -1.533845 9 6 0 0.358242 -1.395623 0.498851 10 1 0 -0.024985 -1.003042 1.453189 11 6 0 1.277780 0.701577 -0.283768 12 1 0 1.896354 1.196267 -1.052589 13 6 0 1.289329 -0.692864 -0.242204 14 1 0 1.945332 -1.233128 -0.943539 15 1 0 0.251307 2.519060 0.157011 16 1 0 0.278165 -2.485587 0.381540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098965 0.000000 3 C 2.153713 2.334113 0.000000 4 H 2.503012 2.194961 1.101640 0.000000 5 H 2.339274 2.834539 1.097564 1.858686 0.000000 6 C 2.928231 3.133440 1.382900 2.131412 2.179103 7 H 3.791267 3.734976 2.156576 2.466262 3.069829 8 H 3.377362 3.858427 2.156886 3.112948 2.544246 9 C 2.862050 2.821110 2.796379 3.180853 3.686825 10 H 2.697185 2.242867 2.660205 2.649248 3.660610 11 C 1.383467 2.185574 2.810008 3.460979 3.037809 12 H 2.145749 3.103317 3.610024 4.365324 3.550655 13 C 2.439565 2.844478 3.099345 3.742142 3.657006 14 H 3.413333 3.918781 4.021237 4.763964 4.477160 15 H 1.101086 1.853998 2.620233 2.943600 2.340292 16 H 3.953476 3.885206 3.598461 3.964402 4.516794 6 7 8 9 10 6 C 0.000000 7 H 1.101696 0.000000 8 H 1.099061 1.858345 0.000000 9 C 2.096741 2.319198 2.505260 0.000000 10 H 2.380066 2.443341 3.148651 1.100792 0.000000 11 C 2.979850 3.884532 3.053530 2.419978 2.760424 12 H 3.793133 4.777831 3.608721 3.389786 3.848042 13 C 2.647485 3.299082 2.647214 1.382011 2.167484 14 H 3.363260 3.959774 3.037421 2.150755 3.111172 15 H 3.649141 4.581042 4.004187 3.931035 3.763192 16 H 2.573614 2.413341 2.811615 1.099180 1.854257 11 12 13 14 15 11 C 0.000000 12 H 1.103829 0.000000 13 C 1.395108 2.143367 0.000000 14 H 2.150351 2.432335 1.101861 0.000000 15 H 2.133349 2.432919 3.399017 4.261438 0.000000 16 H 3.405860 4.269815 2.150666 2.470614 5.009753 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 0.505347 1.449641 0.387445 2 1 0 0.217547 1.297710 1.437117 3 6 0 -1.474494 0.735330 -0.069140 4 1 0 -1.890584 0.964133 0.924906 5 1 0 -1.510278 1.557994 -0.794806 6 6 0 -1.418167 -0.592116 -0.452710 7 1 0 -2.039572 -1.341714 0.062744 8 1 0 -1.109169 -0.861306 -1.472510 9 6 0 0.219734 -1.391328 0.584046 10 1 0 -0.122458 -0.917797 1.517007 11 6 0 1.320884 0.571967 -0.304342 12 1 0 1.978126 0.969172 -1.097247 13 6 0 1.207064 -0.813918 -0.191667 14 1 0 1.808730 -1.446054 -0.864348 15 1 0 0.464075 2.494600 0.042847 16 1 0 0.041375 -2.474192 0.522491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3861971 3.8465084 2.4513015 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 124.9487496691 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= 8.966910 Diff= 0.463D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.575509 Diff=-0.539D+01 RMSDP= 0.589D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.212672 Diff=-0.363D+00 RMSDP= 0.251D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.165551 Diff=-0.471D-01 RMSDP= 0.280D-03. It= 5 PL= 0.569D-03 DiagD=F ESCF= 3.177782 Diff= 0.122D-01 RMSDP= 0.152D-03. It= 6 PL= 0.247D-03 DiagD=F ESCF= 3.177646 Diff=-0.137D-03 RMSDP= 0.174D-03. It= 7 PL= 0.661D-04 DiagD=F ESCF= 3.177526 Diff=-0.120D-03 RMSDP= 0.477D-04. It= 8 PL= 0.378D-04 DiagD=F ESCF= 3.177559 Diff= 0.329D-04 RMSDP= 0.363D-04. 3-point extrapolation. It= 9 PL= 0.232D-04 DiagD=F ESCF= 3.177552 Diff=-0.648D-05 RMSDP= 0.731D-04. It= 10 PL= 0.771D-04 DiagD=F ESCF= 3.177547 Diff=-0.547D-05 RMSDP= 0.449D-04. It= 11 PL= 0.278D-04 DiagD=F ESCF= 3.177557 Diff= 0.102D-04 RMSDP= 0.341D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.177551 Diff=-0.571D-05 RMSDP= 0.771D-04. 3-point extrapolation. It= 13 PL= 0.383D-05 DiagD=F ESCF= 3.177533 Diff=-0.182D-04 RMSDP= 0.774D-05. It= 14 PL= 0.301D-05 DiagD=F ESCF= 3.177545 Diff= 0.118D-04 RMSDP= 0.575D-05. It= 15 PL= 0.194D-05 DiagD=F ESCF= 3.177543 Diff=-0.137D-05 RMSDP= 0.125D-04. It= 16 PL= 0.878D-06 DiagD=F ESCF= 3.177543 Diff=-0.485D-06 RMSDP= 0.143D-05. 4-point extrapolation. It= 17 PL= 0.584D-06 DiagD=F ESCF= 3.177543 Diff= 0.272D-06 RMSDP= 0.110D-05. It= 18 PL= 0.586D-06 DiagD=F ESCF= 3.177543 Diff= 0.151D-07 RMSDP= 0.737D-06. It= 19 PL= 0.254D-06 DiagD=F ESCF= 3.177543 Diff=-0.256D-07 RMSDP= 0.563D-06. It= 20 PL= 0.204D-06 DiagD=F ESCF= 3.177543 Diff=-0.157D-08 RMSDP= 0.430D-06. 3-point extrapolation. It= 21 PL= 0.142D-06 DiagD=F ESCF= 3.177543 Diff=-0.894D-09 RMSDP= 0.123D-05. It= 22 PL= 0.609D-06 DiagD=F ESCF= 3.177543 Diff=-0.331D-09 RMSDP= 0.485D-06. It= 23 PL= 0.165D-06 DiagD=F ESCF= 3.177543 Diff= 0.668D-09 RMSDP= 0.370D-06. It= 24 PL= 0.125D-06 DiagD=F ESCF= 3.177543 Diff=-0.671D-09 RMSDP= 0.940D-06. It= 25 PL= 0.443D-07 DiagD=F ESCF= 3.177543 Diff=-0.262D-08 RMSDP= 0.615D-07. Energy= 0.116774848256 NIter= 26. Dipole moment= -0.239859 -0.031536 0.027876 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396579 -0.001306968 -0.001002232 2 1 0.001093071 -0.002177299 -0.000320869 3 6 0.000888707 0.001239270 -0.000014363 4 1 -0.001538899 0.002057186 -0.001244163 5 1 0.001848038 -0.000991385 -0.001757467 6 6 0.000371148 -0.001546196 0.003087255 7 1 0.000753201 -0.000114585 0.000415488 8 1 -0.001080771 0.000005660 -0.000388801 9 6 -0.001593271 -0.000772140 -0.000870370 10 1 -0.000150054 0.000059018 0.000077351 11 6 -0.000601313 0.001171022 -0.000222365 12 1 -0.000825798 -0.000122951 -0.000307861 13 6 0.001895290 0.002401300 0.000521133 14 1 -0.000200654 0.000068203 -0.000386149 15 1 -0.000395403 0.000116425 0.002289257 16 1 -0.000066714 -0.000086560 0.000124157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087255 RMS 0.001143472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001784083 RMS 0.000637266 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 Eigenvalues --- -0.04401 0.00278 0.01524 0.01541 0.02124 Eigenvalues --- 0.02151 0.02250 0.04110 0.04329 0.04662 Eigenvalues --- 0.04950 0.05840 0.06622 0.06929 0.07026 Eigenvalues --- 0.07619 0.08091 0.08265 0.08486 0.08680 Eigenvalues --- 0.09379 0.09997 0.11041 0.15722 0.15870 Eigenvalues --- 0.19089 0.19641 0.21414 0.32634 0.32659 Eigenvalues --- 0.33606 0.33613 0.33627 0.33632 0.33673 Eigenvalues --- 0.33692 0.33841 0.33845 0.36417 0.37533 Eigenvalues --- 0.39575 0.557621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01104 0.49941 -0.05193 -0.00663 -0.00274 R6 R7 R8 R9 R10 1 -0.00704 -0.09815 -0.00533 -0.00561 0.53118 R11 R12 R13 R14 R15 1 -0.01220 -0.05306 -0.00655 0.00178 0.02132 R16 A1 A2 A3 A4 1 0.00170 -0.14297 0.02579 0.01750 0.01864 A5 A6 A7 A8 A9 1 -0.01581 0.01287 0.00846 -0.11712 -0.02959 A10 A11 A12 A13 A14 1 -0.01210 0.01483 0.05340 0.03317 0.03546 A15 A16 A17 A18 A19 1 -0.04552 -0.01191 -0.12570 0.02905 -0.11675 A20 A21 A22 A23 A24 1 0.02962 -0.05494 0.04489 0.01795 -0.00608 A25 A26 A27 A28 A29 1 0.00181 0.01055 -0.01749 0.01575 -0.00034 A30 D1 D2 D3 D4 1 -0.02202 -0.04418 -0.06370 -0.05506 -0.04836 D5 D6 D7 D8 D9 1 -0.06788 -0.05924 -0.03308 -0.05260 -0.04395 D10 D11 D12 D13 D14 1 -0.21356 -0.17710 -0.05814 -0.02167 -0.05710 D15 D16 D17 D18 D19 1 -0.02063 -0.17211 -0.02595 -0.00446 -0.17115 D20 D21 D22 D23 D24 1 -0.02499 -0.00350 -0.31707 -0.17091 -0.14942 D25 D26 D27 D28 D29 1 0.00595 -0.02448 -0.01233 0.01161 -0.01882 D30 D31 D32 D33 D34 1 -0.00668 0.04075 0.01033 0.02247 -0.00111 D35 D36 D37 D38 D39 1 0.04414 0.11068 0.15592 -0.04970 -0.00446 D40 D41 D42 D43 1 0.01325 -0.02939 0.04752 0.00488 RFO step: Lambda0=2.660141876D-05 Lambda=-3.73785531D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03307426 RMS(Int)= 0.00057908 Iteration 2 RMS(Cart)= 0.00072146 RMS(Int)= 0.00017498 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07674 -0.00012 0.00000 0.00030 0.00030 2.07704 R2 4.06993 -0.00099 0.00000 -0.00131 -0.00145 4.06848 R3 2.61437 -0.00178 0.00000 -0.00831 -0.00832 2.60606 R4 2.08075 -0.00045 0.00000 -0.00235 -0.00235 2.07840 R5 2.08180 -0.00026 0.00000 -0.00119 -0.00119 2.08061 R6 2.07410 0.00014 0.00000 0.00064 0.00064 2.07474 R7 2.61330 0.00023 0.00000 0.00047 0.00039 2.61370 R8 2.08190 -0.00011 0.00000 -0.00074 -0.00074 2.08117 R9 2.07692 0.00004 0.00000 0.00100 0.00100 2.07792 R10 3.96227 -0.00102 0.00000 -0.00523 -0.00516 3.95710 R11 2.08020 0.00014 0.00000 0.00082 0.00082 2.08102 R12 2.61162 0.00174 0.00000 0.00505 0.00516 2.61678 R13 2.07715 0.00008 0.00000 0.00012 0.00012 2.07726 R14 2.08593 -0.00030 0.00000 -0.00219 -0.00219 2.08374 R15 2.63637 -0.00106 0.00000 0.00102 0.00111 2.63749 R16 2.08222 0.00009 0.00000 -0.00056 -0.00056 2.08165 A1 1.48659 0.00022 0.00000 0.00796 0.00806 1.49465 A2 2.14633 -0.00027 0.00000 -0.00828 -0.00829 2.13804 A3 2.00458 0.00009 0.00000 0.00102 0.00100 2.00558 A4 1.79823 0.00044 0.00000 -0.01022 -0.01085 1.78739 A5 1.78642 -0.00033 0.00000 -0.00114 -0.00076 1.78565 A6 2.05745 0.00002 0.00000 0.00838 0.00849 2.06594 A7 1.65794 -0.00001 0.00000 -0.01120 -0.01088 1.64705 A8 1.49226 0.00018 0.00000 0.01003 0.01045 1.50271 A9 1.91742 -0.00016 0.00000 0.00051 -0.00031 1.91711 A10 2.01374 -0.00002 0.00000 0.00108 0.00107 2.01481 A11 2.05446 0.00021 0.00000 0.00854 0.00864 2.06310 A12 2.13818 -0.00020 0.00000 -0.00967 -0.00967 2.12850 A13 2.09483 0.00043 0.00000 0.00338 0.00331 2.09813 A14 2.09893 -0.00042 0.00000 -0.00674 -0.00666 2.09227 A15 1.83439 0.00006 0.00000 0.01356 0.01295 1.84734 A16 2.01093 -0.00005 0.00000 0.00006 0.00007 2.01100 A17 1.52069 0.00001 0.00000 0.01041 0.01061 1.53130 A18 1.71714 0.00007 0.00000 -0.01554 -0.01531 1.70183 A19 1.58307 0.00005 0.00000 -0.00111 -0.00113 1.58194 A20 1.69238 -0.00001 0.00000 -0.00215 -0.00230 1.69008 A21 1.79370 -0.00013 0.00000 0.00270 0.00283 1.79653 A22 2.11539 -0.00035 0.00000 -0.00227 -0.00232 2.11307 A23 2.00513 -0.00006 0.00000 -0.00218 -0.00219 2.00294 A24 2.08989 0.00042 0.00000 0.00452 0.00460 2.09449 A25 2.07361 -0.00014 0.00000 0.00427 0.00442 2.07804 A26 2.14329 -0.00006 0.00000 -0.00948 -0.00978 2.13351 A27 2.05336 0.00019 0.00000 0.00531 0.00544 2.05880 A28 2.11608 -0.00026 0.00000 -0.00402 -0.00423 2.11185 A29 2.08642 0.00019 0.00000 0.00267 0.00277 2.08919 A30 2.06696 0.00004 0.00000 0.00075 0.00084 2.06779 D1 0.37211 0.00162 0.00000 0.08587 0.08589 0.45800 D2 2.38152 0.00161 0.00000 0.08806 0.08802 2.46954 D3 -1.75478 0.00144 0.00000 0.08157 0.08159 -1.67319 D4 2.51467 0.00142 0.00000 0.07862 0.07860 2.59327 D5 -1.75910 0.00141 0.00000 0.08081 0.08073 -1.67837 D6 0.38778 0.00124 0.00000 0.07432 0.07430 0.46208 D7 -1.62478 0.00148 0.00000 0.08322 0.08324 -1.54154 D8 0.38463 0.00147 0.00000 0.08541 0.08537 0.47000 D9 2.53151 0.00130 0.00000 0.07892 0.07894 2.61045 D10 -2.59900 -0.00013 0.00000 -0.03391 -0.03401 -2.63301 D11 0.71878 -0.00008 0.00000 -0.03512 -0.03510 0.68368 D12 2.06611 -0.00063 0.00000 -0.03470 -0.03459 2.03153 D13 -0.89929 -0.00057 0.00000 -0.03591 -0.03568 -0.93496 D14 0.11533 -0.00052 0.00000 -0.03041 -0.03031 0.08502 D15 -2.85007 -0.00047 0.00000 -0.03162 -0.03140 -2.88147 D16 2.19359 -0.00051 0.00000 -0.03507 -0.03516 2.15843 D17 -1.38296 -0.00063 0.00000 -0.04372 -0.04367 -1.42663 D18 0.52659 -0.00070 0.00000 -0.05690 -0.05701 0.46958 D19 0.32412 -0.00051 0.00000 -0.02600 -0.02595 0.29817 D20 3.03075 -0.00063 0.00000 -0.03465 -0.03447 2.99629 D21 -1.34288 -0.00070 0.00000 -0.04783 -0.04780 -1.39069 D22 -2.38715 -0.00049 0.00000 -0.02634 -0.02651 -2.41365 D23 0.31949 -0.00060 0.00000 -0.03499 -0.03502 0.28447 D24 2.22904 -0.00067 0.00000 -0.04817 -0.04836 2.18068 D25 0.81253 0.00042 0.00000 0.02828 0.02841 0.84094 D26 -1.30917 0.00076 0.00000 0.03093 0.03112 -1.27806 D27 2.83259 0.00036 0.00000 0.02607 0.02620 2.85879 D28 -1.28810 -0.00003 0.00000 0.02045 0.02038 -1.26772 D29 2.87338 0.00031 0.00000 0.02310 0.02309 2.89647 D30 0.73195 -0.00009 0.00000 0.01825 0.01818 0.75013 D31 2.98663 0.00002 0.00000 0.01916 0.01915 3.00578 D32 0.86493 0.00036 0.00000 0.02181 0.02186 0.88679 D33 -1.27650 -0.00004 0.00000 0.01695 0.01694 -1.25956 D34 1.05612 0.00003 0.00000 0.01126 0.01110 1.06722 D35 -1.90536 0.00025 0.00000 0.01506 0.01498 -1.89038 D36 -0.60325 0.00003 0.00000 0.01430 0.01425 -0.58900 D37 2.71845 0.00026 0.00000 0.01810 0.01813 2.73658 D38 2.95932 0.00001 0.00000 0.01459 0.01449 2.97381 D39 -0.00217 0.00023 0.00000 0.01838 0.01838 0.01621 D40 0.05093 0.00014 0.00000 0.00072 0.00071 0.05164 D41 3.01437 -0.00006 0.00000 -0.00283 -0.00293 3.01144 D42 -2.91639 0.00023 0.00000 -0.00040 -0.00030 -2.91669 D43 0.04704 0.00002 0.00000 -0.00396 -0.00393 0.04311 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.124237 0.001800 NO RMS Displacement 0.033127 0.001200 NO Predicted change in Energy=-1.356999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388069 1.452210 0.470128 2 1 0 0.117941 1.178644 1.499820 3 6 0 -1.515234 0.608620 -0.078485 4 1 0 -1.975251 0.793065 0.904670 5 1 0 -1.590177 1.435505 -0.796842 6 6 0 -1.347691 -0.702353 -0.486244 7 1 0 -1.905602 -1.512434 0.009110 8 1 0 -1.020207 -0.918948 -1.513346 9 6 0 0.366302 -1.392880 0.498781 10 1 0 -0.008828 -0.996702 1.455350 11 6 0 1.270362 0.710029 -0.286541 12 1 0 1.871800 1.217330 -1.059069 13 6 0 1.286554 -0.685243 -0.256130 14 1 0 1.928608 -1.218829 -0.974805 15 1 0 0.253405 2.515377 0.222754 16 1 0 0.289454 -2.484079 0.390571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099124 0.000000 3 C 2.152948 2.341631 0.000000 4 H 2.491702 2.210052 1.101013 0.000000 5 H 2.349245 2.873726 1.097903 1.859073 0.000000 6 C 2.927397 3.103333 1.383108 2.136527 2.173869 7 H 3.776583 3.682234 2.158456 2.474309 3.072360 8 H 3.397029 3.843754 2.153449 3.112860 2.526201 9 C 2.845317 2.770649 2.807030 3.228927 3.675079 10 H 2.669336 2.179490 2.683089 2.715389 3.672691 11 C 1.379066 2.176870 2.795195 3.458306 2.994897 12 H 2.143611 3.102488 3.578278 4.340054 3.478742 13 C 2.429698 2.814799 3.091222 3.764601 3.614626 14 H 3.405222 3.892321 4.000376 4.777055 4.411236 15 H 1.099842 1.853672 2.618120 2.897978 2.367382 16 H 3.938328 3.830847 3.611329 4.016573 4.506229 6 7 8 9 10 6 C 0.000000 7 H 1.101305 0.000000 8 H 1.099590 1.858501 0.000000 9 C 2.094009 2.327149 2.489112 0.000000 10 H 2.376758 2.440357 3.137211 1.101228 0.000000 11 C 2.981426 3.887608 3.066810 2.419975 2.753804 12 H 3.791890 4.781358 3.624052 3.392140 3.842004 13 C 2.644331 3.308241 2.637490 1.384739 2.168913 14 H 3.352547 3.969315 3.012551 2.154657 3.115871 15 H 3.663328 4.574956 4.053483 3.919618 3.731321 16 H 2.573635 2.430613 2.791013 1.099241 1.853380 11 12 13 14 15 11 C 0.000000 12 H 1.102670 0.000000 13 C 1.395697 2.146395 0.000000 14 H 2.151159 2.438278 1.101563 0.000000 15 H 2.133745 2.438688 3.397160 4.264357 0.000000 16 H 3.409250 4.278516 2.155978 2.480310 5.002402 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 0.525030 1.430164 0.407659 2 1 0 0.236572 1.239392 1.450957 3 6 0 -1.459188 0.759781 -0.090993 4 1 0 -1.889883 1.041117 0.882445 5 1 0 -1.454650 1.551788 -0.851320 6 6 0 -1.430409 -0.580770 -0.430230 7 1 0 -2.064513 -1.302454 0.108245 8 1 0 -1.135198 -0.882667 -1.445517 9 6 0 0.211543 -1.392276 0.584819 10 1 0 -0.113196 -0.910728 1.520426 11 6 0 1.320330 0.563029 -0.311645 12 1 0 1.964408 0.965156 -1.111231 13 6 0 1.193447 -0.823056 -0.208499 14 1 0 1.771507 -1.456291 -0.900092 15 1 0 0.498224 2.487347 0.105502 16 1 0 0.022210 -2.473892 0.533918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3923270 3.8532234 2.4620805 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 125.0594749022 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= 8.917378 Diff= 0.458D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.537467 Diff=-0.538D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.176815 Diff=-0.361D+00 RMSDP= 0.249D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.130309 Diff=-0.465D-01 RMSDP= 0.284D-03. It= 5 PL= 0.573D-03 DiagD=F ESCF= 3.142372 Diff= 0.121D-01 RMSDP= 0.162D-03. It= 6 PL= 0.251D-03 DiagD=F ESCF= 3.142221 Diff=-0.150D-03 RMSDP= 0.193D-03. It= 7 PL= 0.661D-04 DiagD=F ESCF= 3.142076 Diff=-0.145D-03 RMSDP= 0.548D-04. It= 8 PL= 0.381D-04 DiagD=F ESCF= 3.142114 Diff= 0.376D-04 RMSDP= 0.417D-04. 3-point extrapolation. It= 9 PL= 0.236D-04 DiagD=F ESCF= 3.142106 Diff=-0.854D-05 RMSDP= 0.861D-04. It= 10 PL= 0.797D-04 DiagD=F ESCF= 3.142099 Diff=-0.668D-05 RMSDP= 0.511D-04. It= 11 PL= 0.283D-04 DiagD=F ESCF= 3.142111 Diff= 0.125D-04 RMSDP= 0.387D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.142104 Diff=-0.739D-05 RMSDP= 0.897D-04. 3-point extrapolation. It= 13 PL= 0.390D-05 DiagD=F ESCF= 3.142079 Diff=-0.245D-04 RMSDP= 0.807D-05. It= 14 PL= 0.302D-05 DiagD=F ESCF= 3.142096 Diff= 0.162D-04 RMSDP= 0.600D-05. It= 15 PL= 0.207D-05 DiagD=F ESCF= 3.142094 Diff=-0.165D-05 RMSDP= 0.134D-04. It= 16 PL= 0.914D-06 DiagD=F ESCF= 3.142093 Diff=-0.551D-06 RMSDP= 0.138D-05. 4-point extrapolation. It= 17 PL= 0.548D-06 DiagD=F ESCF= 3.142094 Diff= 0.319D-06 RMSDP= 0.106D-05. It= 18 PL= 0.568D-06 DiagD=F ESCF= 3.142094 Diff= 0.167D-07 RMSDP= 0.705D-06. It= 19 PL= 0.257D-06 DiagD=F ESCF= 3.142094 Diff=-0.264D-07 RMSDP= 0.537D-06. It= 20 PL= 0.201D-06 DiagD=F ESCF= 3.142094 Diff=-0.143D-08 RMSDP= 0.409D-06. 3-point extrapolation. It= 21 PL= 0.147D-06 DiagD=F ESCF= 3.142094 Diff=-0.833D-09 RMSDP= 0.108D-05. It= 22 PL= 0.595D-06 DiagD=F ESCF= 3.142094 Diff=-0.339D-09 RMSDP= 0.469D-06. It= 23 PL= 0.165D-06 DiagD=F ESCF= 3.142094 Diff= 0.704D-09 RMSDP= 0.356D-06. It= 24 PL= 0.131D-06 DiagD=F ESCF= 3.142094 Diff=-0.625D-09 RMSDP= 0.907D-06. It= 25 PL= 0.608D-07 DiagD=F ESCF= 3.142094 Diff=-0.244D-08 RMSDP= 0.568D-07. Energy= 0.115472081279 NIter= 26. Dipole moment= -0.236128 -0.027953 0.033003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002818186 0.001532429 0.001627450 2 1 0.000619761 -0.001452384 0.000028567 3 6 0.000571452 0.000862324 -0.000134847 4 1 -0.001289002 0.001684641 -0.001128264 5 1 0.001806141 -0.000755466 -0.001197265 6 6 0.000025653 -0.000907943 0.002211550 7 1 0.000824355 -0.000037925 0.000692942 8 1 -0.001155571 -0.000300712 -0.000286331 9 6 0.000663822 0.000734616 -0.002121075 10 1 0.000077497 -0.000264771 0.000017564 11 6 0.001611528 -0.001371476 -0.002095382 12 1 -0.000131631 -0.000079692 -0.000576138 13 6 0.000033114 -0.000305219 0.001558927 14 1 -0.000113605 -0.000149985 -0.000017448 15 1 -0.000749399 0.000549928 0.001773570 16 1 0.000024071 0.000261636 -0.000353819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818186 RMS 0.001094393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003329628 RMS 0.000608082 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 Eigenvalues --- -0.04407 0.00229 0.01527 0.01574 0.02127 Eigenvalues --- 0.02166 0.02257 0.04101 0.04337 0.04675 Eigenvalues --- 0.04945 0.05855 0.06606 0.06952 0.07040 Eigenvalues --- 0.07593 0.08105 0.08272 0.08486 0.08728 Eigenvalues --- 0.09368 0.09979 0.11049 0.15711 0.15866 Eigenvalues --- 0.19196 0.19667 0.21324 0.32634 0.32659 Eigenvalues --- 0.33606 0.33613 0.33627 0.33632 0.33673 Eigenvalues --- 0.33692 0.33841 0.33845 0.36374 0.37566 Eigenvalues --- 0.39597 0.557791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01095 0.49954 -0.05064 -0.00650 -0.00274 R6 R7 R8 R9 R10 1 -0.00702 -0.09796 -0.00535 -0.00564 0.53228 R11 R12 R13 R14 R15 1 -0.01225 -0.05430 -0.00663 0.00191 0.02116 R16 A1 A2 A3 A4 1 0.00170 -0.14394 0.02599 0.01759 0.02002 A5 A6 A7 A8 A9 1 -0.01637 0.01202 0.00966 -0.12033 -0.02876 A10 A11 A12 A13 A14 1 -0.01213 0.01467 0.05377 0.03537 0.03499 A15 A16 A17 A18 A19 1 -0.04464 -0.01200 -0.12814 0.02996 -0.11677 A20 A21 A22 A23 A24 1 0.02983 -0.05561 0.04396 0.01817 -0.00531 A25 A26 A27 A28 A29 1 0.00177 0.01092 -0.01784 0.01421 0.00020 A30 D1 D2 D3 D4 1 -0.02117 -0.04391 -0.06276 -0.05566 -0.04683 D5 D6 D7 D8 D9 1 -0.06567 -0.05857 -0.03213 -0.05098 -0.04388 D10 D11 D12 D13 D14 1 -0.21263 -0.17597 -0.05769 -0.02102 -0.05645 D15 D16 D17 D18 D19 1 -0.01978 -0.17015 -0.02342 0.00008 -0.17096 D20 D21 D22 D23 D24 1 -0.02423 -0.00073 -0.31732 -0.17059 -0.14709 D25 D26 D27 D28 D29 1 0.00572 -0.02409 -0.01268 0.01353 -0.01628 D30 D31 D32 D33 D34 1 -0.00486 0.04138 0.01157 0.02298 -0.00069 D35 D36 D37 D38 D39 1 0.04448 0.11120 0.15637 -0.04971 -0.00454 D40 D41 D42 D43 1 0.01372 -0.02876 0.04816 0.00568 RFO step: Lambda0=9.427749620D-06 Lambda=-3.03537468D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.03295914 RMS(Int)= 0.00060251 Iteration 2 RMS(Cart)= 0.00074705 RMS(Int)= 0.00019415 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07704 0.00024 0.00000 0.00168 0.00168 2.07872 R2 4.06848 -0.00092 0.00000 -0.00998 -0.01010 4.05839 R3 2.60606 0.00333 0.00000 0.00858 0.00856 2.61462 R4 2.07840 0.00022 0.00000 0.00018 0.00018 2.07858 R5 2.08061 -0.00019 0.00000 -0.00088 -0.00088 2.07973 R6 2.07474 0.00009 0.00000 0.00076 0.00076 2.07550 R7 2.61370 0.00051 0.00000 0.00152 0.00140 2.61510 R8 2.08117 -0.00008 0.00000 -0.00070 -0.00070 2.08046 R9 2.07792 -0.00002 0.00000 0.00075 0.00075 2.07868 R10 3.95710 -0.00048 0.00000 -0.00108 -0.00109 3.95601 R11 2.08102 -0.00011 0.00000 -0.00012 -0.00012 2.08090 R12 2.61678 -0.00130 0.00000 -0.00489 -0.00470 2.61207 R13 2.07726 -0.00023 0.00000 -0.00089 -0.00089 2.07638 R14 2.08374 0.00030 0.00000 0.00011 0.00011 2.08386 R15 2.63749 -0.00001 0.00000 0.00277 0.00293 2.64042 R16 2.08165 0.00002 0.00000 -0.00062 -0.00062 2.08103 A1 1.49465 0.00040 0.00000 0.00749 0.00756 1.50221 A2 2.13804 -0.00026 0.00000 -0.00663 -0.00670 2.13134 A3 2.00558 -0.00018 0.00000 -0.00218 -0.00221 2.00337 A4 1.78739 -0.00052 0.00000 -0.01265 -0.01318 1.77420 A5 1.78565 -0.00007 0.00000 -0.00037 -0.00003 1.78563 A6 2.06594 0.00049 0.00000 0.01071 0.01086 2.07680 A7 1.64705 -0.00041 0.00000 -0.01318 -0.01293 1.63412 A8 1.50271 0.00023 0.00000 0.01216 0.01271 1.51542 A9 1.91711 0.00011 0.00000 0.00321 0.00233 1.91943 A10 2.01481 -0.00007 0.00000 0.00052 0.00052 2.01533 A11 2.06310 0.00038 0.00000 0.00912 0.00929 2.07238 A12 2.12850 -0.00031 0.00000 -0.01092 -0.01099 2.11751 A13 2.09813 0.00016 0.00000 0.00187 0.00173 2.09986 A14 2.09227 -0.00015 0.00000 -0.00532 -0.00516 2.08711 A15 1.84734 0.00058 0.00000 0.01600 0.01524 1.86258 A16 2.01100 -0.00006 0.00000 -0.00051 -0.00050 2.01049 A17 1.53130 -0.00002 0.00000 0.01091 0.01125 1.54255 A18 1.70183 -0.00046 0.00000 -0.01764 -0.01742 1.68441 A19 1.58194 -0.00018 0.00000 -0.00085 -0.00084 1.58110 A20 1.69008 0.00046 0.00000 0.00159 0.00130 1.69138 A21 1.79653 -0.00018 0.00000 0.00183 0.00204 1.79857 A22 2.11307 -0.00011 0.00000 -0.00064 -0.00065 2.11243 A23 2.00294 0.00007 0.00000 -0.00173 -0.00175 2.00120 A24 2.09449 -0.00002 0.00000 0.00125 0.00130 2.09579 A25 2.07804 0.00014 0.00000 0.00407 0.00421 2.08225 A26 2.13351 0.00003 0.00000 -0.00503 -0.00531 2.12819 A27 2.05880 -0.00019 0.00000 0.00084 0.00096 2.05976 A28 2.11185 -0.00009 0.00000 -0.00278 -0.00286 2.10899 A29 2.08919 -0.00013 0.00000 0.00035 0.00039 2.08958 A30 2.06779 0.00018 0.00000 0.00212 0.00214 2.06994 D1 0.45800 0.00112 0.00000 0.08085 0.08086 0.53886 D2 2.46954 0.00108 0.00000 0.08252 0.08245 2.55199 D3 -1.67319 0.00086 0.00000 0.07596 0.07596 -1.59723 D4 2.59327 0.00091 0.00000 0.07502 0.07493 2.66820 D5 -1.67837 0.00088 0.00000 0.07669 0.07652 -1.60185 D6 0.46208 0.00065 0.00000 0.07013 0.07002 0.53211 D7 -1.54154 0.00122 0.00000 0.08155 0.08156 -1.45998 D8 0.47000 0.00118 0.00000 0.08322 0.08315 0.55315 D9 2.61045 0.00096 0.00000 0.07666 0.07666 2.68711 D10 -2.63301 -0.00029 0.00000 -0.02953 -0.02962 -2.66263 D11 0.68368 -0.00013 0.00000 -0.02882 -0.02881 0.65487 D12 2.03153 -0.00037 0.00000 -0.02874 -0.02865 2.00288 D13 -0.93496 -0.00021 0.00000 -0.02804 -0.02783 -0.96280 D14 0.08502 -0.00016 0.00000 -0.02466 -0.02458 0.06044 D15 -2.88147 0.00001 0.00000 -0.02396 -0.02377 -2.90524 D16 2.15843 -0.00078 0.00000 -0.03929 -0.03947 2.11896 D17 -1.42663 -0.00093 0.00000 -0.04956 -0.04957 -1.47620 D18 0.46958 -0.00117 0.00000 -0.06308 -0.06334 0.40624 D19 0.29817 -0.00054 0.00000 -0.02978 -0.02975 0.26842 D20 2.99629 -0.00069 0.00000 -0.04004 -0.03985 2.95644 D21 -1.39069 -0.00093 0.00000 -0.05357 -0.05362 -1.44431 D22 -2.41365 -0.00055 0.00000 -0.02670 -0.02691 -2.44056 D23 0.28447 -0.00070 0.00000 -0.03697 -0.03700 0.24746 D24 2.18068 -0.00094 0.00000 -0.05049 -0.05078 2.12990 D25 0.84094 0.00030 0.00000 0.03882 0.03894 0.87988 D26 -1.27806 0.00040 0.00000 0.03946 0.03961 -1.23845 D27 2.85879 0.00031 0.00000 0.03704 0.03716 2.89595 D28 -1.26772 0.00007 0.00000 0.03154 0.03144 -1.23628 D29 2.89647 0.00017 0.00000 0.03218 0.03211 2.92858 D30 0.75013 0.00007 0.00000 0.02976 0.02966 0.77979 D31 3.00578 0.00014 0.00000 0.03099 0.03095 3.03673 D32 0.88679 0.00024 0.00000 0.03163 0.03162 0.91841 D33 -1.25956 0.00015 0.00000 0.02920 0.02918 -1.23038 D34 1.06722 -0.00028 0.00000 0.00561 0.00540 1.07262 D35 -1.89038 -0.00006 0.00000 0.00733 0.00722 -1.88316 D36 -0.58900 -0.00033 0.00000 0.00575 0.00570 -0.58330 D37 2.73658 -0.00011 0.00000 0.00747 0.00753 2.74411 D38 2.97381 -0.00020 0.00000 0.00926 0.00912 2.98293 D39 0.01621 0.00002 0.00000 0.01099 0.01095 0.02716 D40 0.05164 0.00002 0.00000 -0.00361 -0.00361 0.04803 D41 3.01144 -0.00023 0.00000 -0.00549 -0.00559 3.00586 D42 -2.91669 0.00015 0.00000 -0.00323 -0.00313 -2.91982 D43 0.04311 -0.00009 0.00000 -0.00511 -0.00510 0.03801 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.116260 0.001800 NO RMS Displacement 0.032954 0.001200 NO Predicted change in Energy=-1.111467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383216 1.444302 0.492851 2 1 0 0.110918 1.135004 1.512760 3 6 0 -1.507663 0.619006 -0.103529 4 1 0 -1.991281 0.851467 0.857343 5 1 0 -1.548596 1.416151 -0.857956 6 6 0 -1.351354 -0.707332 -0.466076 7 1 0 -1.915732 -1.496033 0.054962 8 1 0 -1.033984 -0.956821 -1.489310 9 6 0 0.378197 -1.393948 0.492917 10 1 0 0.013785 -1.002225 1.455371 11 6 0 1.264399 0.715667 -0.286214 12 1 0 1.854718 1.232907 -1.060811 13 6 0 1.284885 -0.681328 -0.269123 14 1 0 1.915011 -1.208285 -1.002587 15 1 0 0.247679 2.515743 0.284276 16 1 0 0.305304 -2.484960 0.384848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100012 0.000000 3 C 2.147605 2.344878 0.000000 4 H 2.474377 2.220181 1.100545 0.000000 5 H 2.357407 2.907460 1.098305 1.859324 0.000000 6 C 2.925372 3.073798 1.383851 2.142615 2.168329 7 H 3.757988 3.626960 2.159867 2.481991 3.073925 8 H 3.420937 3.833922 2.151276 3.113375 2.508870 9 C 2.838255 2.739912 2.822091 3.284680 3.665248 10 H 2.654886 2.140204 2.715394 2.795371 3.693380 11 C 1.383595 2.177767 2.779756 3.453348 2.954742 12 H 2.150318 3.110255 3.549488 4.314686 3.414274 13 C 2.431442 2.802207 3.084901 3.788357 3.574179 14 H 3.408658 3.882361 3.982712 4.791767 4.348006 15 H 1.099936 1.853191 2.613280 2.848009 2.395913 16 H 3.931518 3.796591 3.627666 4.077903 4.494460 6 7 8 9 10 6 C 0.000000 7 H 1.100933 0.000000 8 H 1.099989 1.858226 0.000000 9 C 2.093432 2.337592 2.472763 0.000000 10 H 2.375400 2.434753 3.125864 1.101164 0.000000 11 C 2.983192 3.888604 3.086619 2.417204 2.747418 12 H 3.794355 4.786267 3.650085 3.390362 3.836147 13 C 2.643714 3.318542 2.634750 1.382250 2.166230 14 H 3.347826 3.984445 2.999451 2.152394 3.114271 15 H 3.675342 4.563690 4.104506 3.917429 3.715140 16 H 2.574597 2.453528 2.764302 1.098771 1.851892 11 12 13 14 15 11 C 0.000000 12 H 1.102730 0.000000 13 C 1.397249 2.148435 0.000000 14 H 2.153620 2.442631 1.101233 0.000000 15 H 2.144633 2.457132 3.406362 4.278364 0.000000 16 H 3.407961 4.279387 2.154146 2.479120 5.002045 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 0.484926 1.436852 0.426005 2 1 0 0.199053 1.205667 1.462758 3 6 0 -1.470074 0.730989 -0.114311 4 1 0 -1.924971 1.052440 0.834866 5 1 0 -1.455942 1.486745 -0.911123 6 6 0 -1.421011 -0.621239 -0.404335 7 1 0 -2.040144 -1.333865 0.162138 8 1 0 -1.133768 -0.950009 -1.413977 9 6 0 0.258820 -1.388086 0.581855 10 1 0 -0.064818 -0.917347 1.523251 11 6 0 1.299234 0.600228 -0.316487 12 1 0 1.920674 1.026828 -1.121372 13 6 0 1.210993 -0.791086 -0.222864 14 1 0 1.791163 -1.404815 -0.929583 15 1 0 0.431293 2.502704 0.159656 16 1 0 0.100134 -2.474294 0.534204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3840578 3.8629773 2.4667279 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 125.0798958004 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= 8.898329 Diff= 0.456D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.509792 Diff=-0.539D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.148088 Diff=-0.362D+00 RMSDP= 0.249D-02. It= 4 PL= 0.142D-02 DiagD=F ESCF= 3.101451 Diff=-0.466D-01 RMSDP= 0.267D-03. It= 5 PL= 0.581D-03 DiagD=F ESCF= 3.113590 Diff= 0.121D-01 RMSDP= 0.141D-03. It= 6 PL= 0.254D-03 DiagD=F ESCF= 3.113469 Diff=-0.121D-03 RMSDP= 0.158D-03. It= 7 PL= 0.615D-04 DiagD=F ESCF= 3.113369 Diff=-0.100D-03 RMSDP= 0.420D-04. It= 8 PL= 0.351D-04 DiagD=F ESCF= 3.113397 Diff= 0.285D-04 RMSDP= 0.318D-04. 3-point extrapolation. It= 9 PL= 0.213D-04 DiagD=F ESCF= 3.113392 Diff=-0.499D-05 RMSDP= 0.611D-04. It= 10 PL= 0.697D-04 DiagD=F ESCF= 3.113388 Diff=-0.486D-05 RMSDP= 0.402D-04. It= 11 PL= 0.263D-04 DiagD=F ESCF= 3.113396 Diff= 0.885D-05 RMSDP= 0.304D-04. It= 12 PL= 0.167D-04 DiagD=F ESCF= 3.113392 Diff=-0.455D-05 RMSDP= 0.649D-04. 3-point extrapolation. It= 13 PL= 0.358D-05 DiagD=F ESCF= 3.113379 Diff=-0.131D-04 RMSDP= 0.755D-05. It= 14 PL= 0.294D-05 DiagD=F ESCF= 3.113387 Diff= 0.824D-05 RMSDP= 0.554D-05. It= 15 PL= 0.187D-05 DiagD=F ESCF= 3.113386 Diff=-0.113D-05 RMSDP= 0.118D-04. It= 16 PL= 0.750D-06 DiagD=F ESCF= 3.113385 Diff=-0.435D-06 RMSDP= 0.140D-05. 4-point extrapolation. It= 17 PL= 0.500D-06 DiagD=F ESCF= 3.113386 Diff= 0.240D-06 RMSDP= 0.107D-05. It= 18 PL= 0.490D-06 DiagD=F ESCF= 3.113386 Diff= 0.146D-07 RMSDP= 0.729D-06. It= 19 PL= 0.243D-06 DiagD=F ESCF= 3.113386 Diff=-0.244D-07 RMSDP= 0.555D-06. It= 20 PL= 0.196D-06 DiagD=F ESCF= 3.113386 Diff=-0.152D-08 RMSDP= 0.422D-06. 3-point extrapolation. It= 21 PL= 0.147D-06 DiagD=F ESCF= 3.113386 Diff=-0.876D-09 RMSDP= 0.112D-05. It= 22 PL= 0.608D-06 DiagD=F ESCF= 3.113386 Diff=-0.368D-09 RMSDP= 0.485D-06. It= 23 PL= 0.176D-06 DiagD=F ESCF= 3.113386 Diff= 0.737D-09 RMSDP= 0.368D-06. It= 24 PL= 0.130D-06 DiagD=F ESCF= 3.113386 Diff=-0.656D-09 RMSDP= 0.971D-06. It= 25 PL= 0.431D-07 DiagD=F ESCF= 3.113386 Diff=-0.277D-08 RMSDP= 0.497D-07. Energy= 0.114417055795 NIter= 26. Dipole moment= -0.231802 -0.027979 0.037257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349508 -0.001689467 -0.001077343 2 1 0.001029930 -0.000894942 -0.000225954 3 6 0.001070236 0.000918480 -0.000191891 4 1 -0.001187795 0.001150247 -0.001067101 5 1 0.001554160 -0.000466877 -0.000740711 6 6 -0.000032234 -0.000717200 0.001724443 7 1 0.000891239 0.000028333 0.000928401 8 1 -0.001166326 -0.000461892 -0.000186406 9 6 -0.001498410 -0.000700562 -0.000188732 10 1 -0.000070888 -0.000374582 0.000258832 11 6 -0.000984068 0.000342237 0.000287508 12 1 -0.000283057 0.000018222 0.000113155 13 6 0.001396137 0.003209516 -0.000018257 14 1 0.000251941 0.000000248 -0.000070913 15 1 -0.000359413 -0.000266492 0.001029317 16 1 -0.000261946 -0.000095269 -0.000574348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209516 RMS 0.000914201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002023905 RMS 0.000538633 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 32 Eigenvalues --- -0.04410 0.00174 0.01530 0.01597 0.02130 Eigenvalues --- 0.02174 0.02261 0.04085 0.04340 0.04680 Eigenvalues --- 0.04930 0.05858 0.06591 0.06954 0.07063 Eigenvalues --- 0.07570 0.08113 0.08277 0.08486 0.08792 Eigenvalues --- 0.09367 0.09965 0.11072 0.15705 0.15862 Eigenvalues --- 0.19329 0.19703 0.21226 0.32634 0.32659 Eigenvalues --- 0.33606 0.33614 0.33627 0.33632 0.33673 Eigenvalues --- 0.33692 0.33841 0.33845 0.36328 0.37616 Eigenvalues --- 0.39609 0.558091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01105 0.50063 -0.05048 -0.00646 -0.00268 R6 R7 R8 R9 R10 1 -0.00707 -0.09797 -0.00532 -0.00572 0.53356 R11 R12 R13 R14 R15 1 -0.01227 -0.05490 -0.00660 0.00197 0.02070 R16 A1 A2 A3 A4 1 0.00176 -0.14546 0.02682 0.01787 0.02287 A5 A6 A7 A8 A9 1 -0.01713 0.00974 0.01219 -0.12507 -0.02817 A10 A11 A12 A13 A14 1 -0.01212 0.01358 0.05560 0.03779 0.03491 A15 A16 A17 A18 A19 1 -0.04543 -0.01202 -0.13192 0.03266 -0.11668 A20 A21 A22 A23 A24 1 0.02960 -0.05657 0.04316 0.01864 -0.00422 A25 A26 A27 A28 A29 1 0.00112 0.01210 -0.01838 0.01296 0.00076 A30 D1 D2 D3 D4 1 -0.02052 -0.05084 -0.06886 -0.06301 -0.05147 D5 D6 D7 D8 D9 1 -0.06949 -0.06364 -0.03840 -0.05642 -0.05057 D10 D11 D12 D13 D14 1 -0.20908 -0.17253 -0.05486 -0.01830 -0.05359 D15 D16 D17 D18 D19 1 -0.01704 -0.16446 -0.01603 0.01082 -0.16809 D20 D21 D22 D23 D24 1 -0.01966 0.00719 -0.31510 -0.16667 -0.13983 D25 D26 D27 D28 D29 1 0.00196 -0.02693 -0.01621 0.01297 -0.01592 D30 D31 D32 D33 D34 1 -0.00520 0.03922 0.01034 0.02105 -0.00040 D35 D36 D37 D38 D39 1 0.04439 0.11161 0.15640 -0.05040 -0.00561 D40 D41 D42 D43 1 0.01481 -0.02731 0.04908 0.00695 RFO step: Lambda0=1.605859639D-05 Lambda=-2.50233859D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.03257216 RMS(Int)= 0.00057340 Iteration 2 RMS(Cart)= 0.00071172 RMS(Int)= 0.00018011 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07872 -0.00021 0.00000 0.00001 0.00001 2.07873 R2 4.05839 -0.00089 0.00000 -0.00495 -0.00505 4.05334 R3 2.61462 -0.00202 0.00000 -0.00870 -0.00869 2.60593 R4 2.07858 -0.00041 0.00000 -0.00193 -0.00193 2.07665 R5 2.07973 -0.00017 0.00000 -0.00084 -0.00084 2.07889 R6 2.07550 0.00011 0.00000 0.00084 0.00084 2.07634 R7 2.61510 0.00013 0.00000 0.00004 -0.00006 2.61503 R8 2.08046 -0.00004 0.00000 -0.00045 -0.00045 2.08001 R9 2.07868 -0.00006 0.00000 0.00059 0.00059 2.07927 R10 3.95601 -0.00087 0.00000 -0.00019 -0.00018 3.95583 R11 2.08090 0.00012 0.00000 0.00054 0.00054 2.08144 R12 2.61207 0.00195 0.00000 0.00544 0.00556 2.61763 R13 2.07638 0.00017 0.00000 0.00066 0.00066 2.07704 R14 2.08386 -0.00022 0.00000 -0.00145 -0.00145 2.08241 R15 2.64042 -0.00156 0.00000 -0.00055 -0.00043 2.63999 R16 2.08103 0.00019 0.00000 0.00024 0.00024 2.08127 A1 1.50221 0.00019 0.00000 0.00905 0.00910 1.51132 A2 2.13134 -0.00011 0.00000 -0.00493 -0.00493 2.12641 A3 2.00337 0.00009 0.00000 0.00004 0.00001 2.00338 A4 1.77420 0.00064 0.00000 -0.00844 -0.00894 1.76526 A5 1.78563 -0.00041 0.00000 -0.00064 -0.00032 1.78531 A6 2.07680 -0.00016 0.00000 0.00487 0.00496 2.08176 A7 1.63412 0.00011 0.00000 -0.01274 -0.01244 1.62168 A8 1.51542 -0.00002 0.00000 0.01023 0.01068 1.52610 A9 1.91943 -0.00014 0.00000 0.00311 0.00226 1.92169 A10 2.01533 -0.00007 0.00000 0.00045 0.00045 2.01578 A11 2.07238 0.00007 0.00000 0.00656 0.00666 2.07904 A12 2.11751 0.00002 0.00000 -0.00749 -0.00750 2.11001 A13 2.09986 0.00039 0.00000 0.00115 0.00111 2.10097 A14 2.08711 -0.00024 0.00000 -0.00292 -0.00279 2.08432 A15 1.86258 -0.00012 0.00000 0.01265 0.01189 1.87447 A16 2.01049 -0.00009 0.00000 -0.00012 -0.00014 2.01035 A17 1.54255 -0.00015 0.00000 0.00696 0.00728 1.54984 A18 1.68441 0.00014 0.00000 -0.01558 -0.01531 1.66910 A19 1.58110 0.00001 0.00000 -0.00417 -0.00418 1.57692 A20 1.69138 0.00020 0.00000 0.00400 0.00373 1.69511 A21 1.79857 -0.00038 0.00000 -0.00106 -0.00086 1.79771 A22 2.11243 -0.00033 0.00000 0.00047 0.00047 2.11290 A23 2.00120 -0.00001 0.00000 -0.00202 -0.00204 1.99916 A24 2.09579 0.00038 0.00000 0.00186 0.00192 2.09770 A25 2.08225 -0.00019 0.00000 0.00215 0.00225 2.08450 A26 2.12819 0.00007 0.00000 -0.00548 -0.00567 2.12252 A27 2.05976 0.00012 0.00000 0.00320 0.00327 2.06303 A28 2.10899 -0.00022 0.00000 0.00037 0.00027 2.10926 A29 2.08958 0.00023 0.00000 0.00099 0.00104 2.09062 A30 2.06994 -0.00003 0.00000 -0.00171 -0.00168 2.06826 D1 0.53886 0.00093 0.00000 0.07506 0.07509 0.61395 D2 2.55199 0.00085 0.00000 0.07635 0.07631 2.62830 D3 -1.59723 0.00084 0.00000 0.07284 0.07287 -1.52436 D4 2.66820 0.00088 0.00000 0.07143 0.07140 2.73960 D5 -1.60185 0.00081 0.00000 0.07272 0.07262 -1.52923 D6 0.53211 0.00080 0.00000 0.06921 0.06919 0.60129 D7 -1.45998 0.00080 0.00000 0.07315 0.07317 -1.38681 D8 0.55315 0.00073 0.00000 0.07444 0.07439 0.62754 D9 2.68711 0.00072 0.00000 0.07093 0.07095 2.75806 D10 -2.66263 0.00034 0.00000 -0.01963 -0.01972 -2.68236 D11 0.65487 0.00036 0.00000 -0.01908 -0.01905 0.63583 D12 2.00288 -0.00027 0.00000 -0.02397 -0.02384 1.97904 D13 -0.96280 -0.00024 0.00000 -0.02342 -0.02316 -0.98596 D14 0.06044 -0.00013 0.00000 -0.01962 -0.01955 0.04089 D15 -2.90524 -0.00011 0.00000 -0.01907 -0.01887 -2.92410 D16 2.11896 -0.00059 0.00000 -0.04706 -0.04720 2.07176 D17 -1.47620 -0.00046 0.00000 -0.05181 -0.05178 -1.52798 D18 0.40624 -0.00048 0.00000 -0.06402 -0.06416 0.34208 D19 0.26842 -0.00067 0.00000 -0.03662 -0.03659 0.23182 D20 2.95644 -0.00054 0.00000 -0.04137 -0.04118 2.91526 D21 -1.44431 -0.00056 0.00000 -0.05358 -0.05356 -1.49786 D22 -2.44056 -0.00069 0.00000 -0.03555 -0.03575 -2.47631 D23 0.24746 -0.00057 0.00000 -0.04031 -0.04033 0.20713 D24 2.12990 -0.00059 0.00000 -0.05251 -0.05271 2.07719 D25 0.87988 0.00056 0.00000 0.04884 0.04891 0.92879 D26 -1.23845 0.00087 0.00000 0.04863 0.04874 -1.18971 D27 2.89595 0.00051 0.00000 0.04553 0.04562 2.94157 D28 -1.23628 0.00022 0.00000 0.04341 0.04335 -1.19293 D29 2.92858 0.00053 0.00000 0.04320 0.04318 2.97176 D30 0.77979 0.00017 0.00000 0.04011 0.04005 0.81985 D31 3.03673 0.00033 0.00000 0.04310 0.04307 3.07980 D32 0.91841 0.00064 0.00000 0.04289 0.04290 0.96130 D33 -1.23038 0.00027 0.00000 0.03979 0.03977 -1.19061 D34 1.07262 -0.00013 0.00000 0.00194 0.00171 1.07432 D35 -1.88316 0.00002 0.00000 0.00432 0.00420 -1.87896 D36 -0.58330 -0.00021 0.00000 0.00432 0.00426 -0.57904 D37 2.74411 -0.00006 0.00000 0.00670 0.00676 2.75087 D38 2.98293 -0.00033 0.00000 0.00392 0.00378 2.98671 D39 0.02716 -0.00017 0.00000 0.00630 0.00627 0.03343 D40 0.04803 0.00011 0.00000 -0.00314 -0.00315 0.04489 D41 3.00586 -0.00001 0.00000 -0.00522 -0.00533 3.00053 D42 -2.91982 0.00016 0.00000 -0.00251 -0.00239 -2.92221 D43 0.03801 0.00004 0.00000 -0.00458 -0.00457 0.03343 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.108822 0.001800 NO RMS Displacement 0.032572 0.001200 NO Predicted change in Energy=-9.030531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381637 1.434098 0.510991 2 1 0 0.108920 1.094793 1.521206 3 6 0 -1.499614 0.626759 -0.129193 4 1 0 -2.002371 0.905972 0.808620 5 1 0 -1.505366 1.394143 -0.915542 6 6 0 -1.359421 -0.713214 -0.445054 7 1 0 -1.926032 -1.477707 0.108142 8 1 0 -1.057742 -0.999750 -1.463657 9 6 0 0.386436 -1.396504 0.486156 10 1 0 0.027339 -1.014542 1.454838 11 6 0 1.259446 0.725485 -0.282074 12 1 0 1.840327 1.255369 -1.054163 13 6 0 1.284575 -0.671309 -0.279475 14 1 0 1.907649 -1.187139 -1.026931 15 1 0 0.246607 2.510289 0.334368 16 1 0 0.317114 -2.487428 0.371491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100016 0.000000 3 C 2.144933 2.351650 0.000000 4 H 2.459876 2.236287 1.100099 0.000000 5 H 2.365877 2.938242 1.098752 1.859585 0.000000 6 C 2.925107 3.048129 1.383817 2.146357 2.164165 7 H 3.737143 3.571490 2.160310 2.485644 3.077729 8 H 3.448864 3.828527 2.149785 3.112450 2.496302 9 C 2.830715 2.711993 2.833626 3.333434 3.651217 10 H 2.648058 2.111955 2.744924 2.868047 3.710748 11 C 1.378997 2.170695 2.765056 3.444073 2.914202 12 H 2.146958 3.107423 3.522205 4.284666 3.351438 13 C 2.423401 2.782757 3.075593 3.804705 3.529086 14 H 3.400706 3.864665 3.963029 4.799856 4.280665 15 H 1.098916 1.852342 2.609955 2.802972 2.424349 16 H 3.924537 3.767957 3.639965 4.133553 4.477107 6 7 8 9 10 6 C 0.000000 7 H 1.100693 0.000000 8 H 1.100302 1.858204 0.000000 9 C 2.093336 2.344568 2.458625 0.000000 10 H 2.371390 2.417389 3.113717 1.101449 0.000000 11 C 2.992471 3.892763 3.121208 2.419745 2.750027 12 H 3.805879 4.796470 3.694869 3.393938 3.838555 13 C 2.649507 3.332945 2.645110 1.385191 2.169399 14 H 3.352153 4.008732 3.003230 2.155773 3.118418 15 H 3.684806 4.547050 4.153866 3.912241 3.705127 16 H 2.573976 2.473984 2.733347 1.099122 1.851217 11 12 13 14 15 11 C 0.000000 12 H 1.101962 0.000000 13 C 1.397023 2.149672 0.000000 14 H 2.152466 2.443587 1.101359 0.000000 15 H 2.142748 2.458208 3.402462 4.275882 0.000000 16 H 3.411444 4.284996 2.158246 2.485183 4.998353 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 0.516787 1.415240 0.443241 2 1 0 0.225041 1.160432 1.472801 3 6 0 -1.444835 0.769478 -0.136213 4 1 0 -1.904044 1.148511 0.788816 5 1 0 -1.383894 1.489872 -0.963604 6 6 0 -1.444794 -0.592903 -0.378836 7 1 0 -2.078014 -1.264967 0.220236 8 1 0 -1.187459 -0.963180 -1.382499 9 6 0 0.235792 -1.398436 0.574475 10 1 0 -0.069722 -0.930238 1.523497 11 6 0 1.307776 0.579431 -0.316623 12 1 0 1.928550 1.005164 -1.121429 13 6 0 1.191960 -0.810516 -0.237219 14 1 0 1.749597 -1.426516 -0.960113 15 1 0 0.488572 2.488453 0.208648 16 1 0 0.055261 -2.481295 0.520698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3856022 3.8666474 2.4695761 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 125.1244547733 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= 8.872648 Diff= 0.454D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.487011 Diff=-0.539D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.125377 Diff=-0.362D+00 RMSDP= 0.250D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.078576 Diff=-0.468D-01 RMSDP= 0.283D-03. It= 5 PL= 0.592D-03 DiagD=F ESCF= 3.090691 Diff= 0.121D-01 RMSDP= 0.156D-03. It= 6 PL= 0.249D-03 DiagD=F ESCF= 3.090546 Diff=-0.144D-03 RMSDP= 0.181D-03. It= 7 PL= 0.678D-04 DiagD=F ESCF= 3.090417 Diff=-0.130D-03 RMSDP= 0.497D-04. It= 8 PL= 0.387D-04 DiagD=F ESCF= 3.090452 Diff= 0.354D-04 RMSDP= 0.376D-04. 3-point extrapolation. It= 9 PL= 0.236D-04 DiagD=F ESCF= 3.090445 Diff=-0.699D-05 RMSDP= 0.749D-04. It= 10 PL= 0.783D-04 DiagD=F ESCF= 3.090439 Diff=-0.608D-05 RMSDP= 0.469D-04. It= 11 PL= 0.288D-04 DiagD=F ESCF= 3.090450 Diff= 0.112D-04 RMSDP= 0.354D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.090444 Diff=-0.619D-05 RMSDP= 0.785D-04. 3-point extrapolation. It= 13 PL= 0.380D-05 DiagD=F ESCF= 3.090425 Diff=-0.190D-04 RMSDP= 0.795D-05. It= 14 PL= 0.306D-05 DiagD=F ESCF= 3.090437 Diff= 0.123D-04 RMSDP= 0.586D-05. It= 15 PL= 0.209D-05 DiagD=F ESCF= 3.090436 Diff=-0.143D-05 RMSDP= 0.129D-04. It= 16 PL= 0.819D-06 DiagD=F ESCF= 3.090435 Diff=-0.519D-06 RMSDP= 0.134D-05. 4-point extrapolation. It= 17 PL= 0.526D-06 DiagD=F ESCF= 3.090436 Diff= 0.299D-06 RMSDP= 0.102D-05. It= 18 PL= 0.534D-06 DiagD=F ESCF= 3.090436 Diff= 0.166D-07 RMSDP= 0.693D-06. It= 19 PL= 0.263D-06 DiagD=F ESCF= 3.090436 Diff=-0.256D-07 RMSDP= 0.527D-06. It= 20 PL= 0.198D-06 DiagD=F ESCF= 3.090436 Diff=-0.137D-08 RMSDP= 0.400D-06. 3-point extrapolation. It= 21 PL= 0.155D-06 DiagD=F ESCF= 3.090436 Diff=-0.794D-09 RMSDP= 0.104D-05. It= 22 PL= 0.633D-06 DiagD=F ESCF= 3.090436 Diff=-0.342D-09 RMSDP= 0.461D-06. It= 23 PL= 0.180D-06 DiagD=F ESCF= 3.090436 Diff= 0.695D-09 RMSDP= 0.349D-06. It= 24 PL= 0.132D-06 DiagD=F ESCF= 3.090436 Diff=-0.605D-09 RMSDP= 0.845D-06. It= 25 PL= 0.440D-07 DiagD=F ESCF= 3.090436 Diff=-0.215D-08 RMSDP= 0.633D-07. Energy= 0.113573637538 NIter= 26. Dipole moment= -0.228641 -0.019046 0.041391 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003010925 0.001200906 0.001926674 2 1 0.000541821 -0.000498588 0.000150213 3 6 0.000800989 0.000852400 -0.000299343 4 1 -0.001017519 0.000864494 -0.000867814 5 1 0.001351549 -0.000323006 -0.000317801 6 6 -0.000010001 -0.000524707 0.001023838 7 1 0.000816290 0.000089894 0.000962812 8 1 -0.001091448 -0.000556623 -0.000025077 9 6 0.000741906 0.001066836 -0.001793686 10 1 0.000286052 -0.000425862 0.000092095 11 6 0.001507070 -0.002103107 -0.001981730 12 1 0.000265347 0.000051125 -0.000224020 13 6 -0.000508176 -0.000149337 0.001201152 14 1 0.000154054 -0.000231838 0.000281008 15 1 -0.000706707 0.000345299 0.000701144 16 1 -0.000120303 0.000342115 -0.000829464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010925 RMS 0.000967911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003430258 RMS 0.000550048 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 Eigenvalues --- -0.04412 0.00139 0.01531 0.01608 0.02132 Eigenvalues --- 0.02178 0.02265 0.04069 0.04336 0.04680 Eigenvalues --- 0.04918 0.05847 0.06581 0.06949 0.07087 Eigenvalues --- 0.07561 0.08115 0.08291 0.08479 0.08846 Eigenvalues --- 0.09372 0.09960 0.11093 0.15699 0.15858 Eigenvalues --- 0.19459 0.19749 0.21128 0.32634 0.32659 Eigenvalues --- 0.33606 0.33614 0.33627 0.33633 0.33673 Eigenvalues --- 0.33692 0.33841 0.33845 0.36289 0.37683 Eigenvalues --- 0.39620 0.558371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01101 0.50101 -0.04941 -0.00636 -0.00265 R6 R7 R8 R9 R10 1 -0.00708 -0.09782 -0.00533 -0.00576 0.53455 R11 R12 R13 R14 R15 1 -0.01231 -0.05604 -0.00666 0.00206 0.02051 R16 A1 A2 A3 A4 1 0.00176 -0.14651 0.02774 0.01822 0.02468 A5 A6 A7 A8 A9 1 -0.01785 0.00837 0.01383 -0.12880 -0.02709 A10 A11 A12 A13 A14 1 -0.01218 0.01283 0.05671 0.03958 0.03448 A15 A16 A17 A18 A19 1 -0.04519 -0.01219 -0.13490 0.03433 -0.11660 A20 A21 A22 A23 A24 1 0.02939 -0.05724 0.04224 0.01870 -0.00328 A25 A26 A27 A28 A29 1 0.00071 0.01306 -0.01896 0.01156 0.00129 A30 D1 D2 D3 D4 1 -0.01971 -0.05282 -0.06990 -0.06549 -0.05176 D5 D6 D7 D8 D9 1 -0.06884 -0.06443 -0.03975 -0.05683 -0.05242 D10 D11 D12 D13 D14 1 -0.20757 -0.17111 -0.05383 -0.01737 -0.05226 D15 D16 D17 D18 D19 1 -0.01580 -0.16097 -0.01152 0.01776 -0.16689 D20 D21 D22 D23 D24 1 -0.01744 0.01184 -0.31423 -0.16478 -0.13550 D25 D26 D27 D28 D29 1 -0.00003 -0.02769 -0.01748 0.01342 -0.01424 D30 D31 D32 D33 D34 1 -0.00403 0.03825 0.01059 0.02080 0.00014 D35 D36 D37 D38 D39 1 0.04474 0.11231 0.15692 -0.05054 -0.00593 D40 D41 D42 D43 1 0.01561 -0.02627 0.04977 0.00789 RFO step: Lambda0=9.371645248D-06 Lambda=-2.09801370D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03276154 RMS(Int)= 0.00059029 Iteration 2 RMS(Cart)= 0.00073115 RMS(Int)= 0.00019737 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07873 0.00016 0.00000 0.00128 0.00128 2.08001 R2 4.05334 -0.00093 0.00000 -0.01189 -0.01196 4.04137 R3 2.60593 0.00343 0.00000 0.00918 0.00918 2.61511 R4 2.07665 0.00031 0.00000 0.00077 0.00077 2.07742 R5 2.07889 -0.00006 0.00000 -0.00032 -0.00032 2.07857 R6 2.07634 -0.00001 0.00000 0.00062 0.00062 2.07696 R7 2.61503 0.00053 0.00000 0.00073 0.00059 2.61563 R8 2.08001 0.00000 0.00000 -0.00036 -0.00036 2.07965 R9 2.07927 -0.00013 0.00000 0.00013 0.00013 2.07940 R10 3.95583 -0.00046 0.00000 0.00604 0.00600 3.96183 R11 2.08144 -0.00016 0.00000 -0.00059 -0.00059 2.08085 R12 2.61763 -0.00161 0.00000 -0.00653 -0.00637 2.61126 R13 2.07704 -0.00025 0.00000 -0.00076 -0.00076 2.07628 R14 2.08241 0.00032 0.00000 0.00065 0.00065 2.08306 R15 2.63999 -0.00035 0.00000 0.00145 0.00161 2.64160 R16 2.08127 0.00001 0.00000 -0.00021 -0.00021 2.08106 A1 1.51132 0.00037 0.00000 0.00744 0.00748 1.51880 A2 2.12641 -0.00019 0.00000 -0.00359 -0.00363 2.12278 A3 2.00338 -0.00014 0.00000 -0.00229 -0.00231 2.00106 A4 1.76526 -0.00033 0.00000 -0.01009 -0.01051 1.75475 A5 1.78531 -0.00017 0.00000 -0.00054 -0.00025 1.78506 A6 2.08176 0.00037 0.00000 0.00703 0.00715 2.08891 A7 1.62168 -0.00027 0.00000 -0.01284 -0.01256 1.60912 A8 1.52610 0.00022 0.00000 0.01215 0.01266 1.53876 A9 1.92169 -0.00002 0.00000 0.00382 0.00290 1.92460 A10 2.01578 -0.00011 0.00000 -0.00050 -0.00050 2.01528 A11 2.07904 0.00024 0.00000 0.00613 0.00627 2.08532 A12 2.11001 -0.00011 0.00000 -0.00716 -0.00722 2.10279 A13 2.10097 -0.00001 0.00000 -0.00053 -0.00059 2.10038 A14 2.08432 0.00010 0.00000 -0.00079 -0.00063 2.08369 A15 1.87447 0.00041 0.00000 0.01337 0.01249 1.88696 A16 2.01035 -0.00007 0.00000 -0.00055 -0.00058 2.00978 A17 1.54984 -0.00001 0.00000 0.00734 0.00777 1.55761 A18 1.66910 -0.00048 0.00000 -0.01711 -0.01684 1.65226 A19 1.57692 -0.00017 0.00000 -0.00323 -0.00322 1.57371 A20 1.69511 0.00067 0.00000 0.00681 0.00644 1.70155 A21 1.79771 -0.00039 0.00000 -0.00218 -0.00193 1.79578 A22 2.11290 -0.00009 0.00000 0.00104 0.00106 2.11396 A23 1.99916 0.00017 0.00000 -0.00042 -0.00045 1.99871 A24 2.09770 -0.00013 0.00000 -0.00131 -0.00126 2.09644 A25 2.08450 0.00010 0.00000 0.00197 0.00207 2.08656 A26 2.12252 0.00005 0.00000 -0.00155 -0.00173 2.12079 A27 2.06303 -0.00016 0.00000 -0.00078 -0.00071 2.06232 A28 2.10926 -0.00011 0.00000 -0.00022 -0.00026 2.10899 A29 2.09062 -0.00014 0.00000 -0.00092 -0.00089 2.08973 A30 2.06826 0.00023 0.00000 0.00113 0.00113 2.06938 D1 0.61395 0.00053 0.00000 0.06883 0.06886 0.68281 D2 2.62830 0.00044 0.00000 0.06908 0.06902 2.69732 D3 -1.52436 0.00040 0.00000 0.06693 0.06694 -1.45743 D4 2.73960 0.00039 0.00000 0.06610 0.06603 2.80563 D5 -1.52923 0.00030 0.00000 0.06635 0.06619 -1.46304 D6 0.60129 0.00026 0.00000 0.06419 0.06411 0.66540 D7 -1.38681 0.00060 0.00000 0.06962 0.06964 -1.31717 D8 0.62754 0.00051 0.00000 0.06987 0.06980 0.69735 D9 2.75806 0.00047 0.00000 0.06771 0.06772 2.82578 D10 -2.68236 0.00006 0.00000 -0.01780 -0.01788 -2.70024 D11 0.63583 0.00018 0.00000 -0.01536 -0.01532 0.62050 D12 1.97904 -0.00013 0.00000 -0.01953 -0.01941 1.95963 D13 -0.98596 0.00000 0.00000 -0.01709 -0.01686 -1.00281 D14 0.04089 0.00014 0.00000 -0.01505 -0.01499 0.02591 D15 -2.92410 0.00027 0.00000 -0.01261 -0.01243 -2.93654 D16 2.07176 -0.00083 0.00000 -0.05125 -0.05145 2.02032 D17 -1.52798 -0.00081 0.00000 -0.05601 -0.05600 -1.58398 D18 0.34208 -0.00108 0.00000 -0.06867 -0.06888 0.27320 D19 0.23182 -0.00060 0.00000 -0.04089 -0.04089 0.19094 D20 2.91526 -0.00058 0.00000 -0.04566 -0.04544 2.86982 D21 -1.49786 -0.00085 0.00000 -0.05831 -0.05832 -1.55618 D22 -2.47631 -0.00063 0.00000 -0.03681 -0.03704 -2.51335 D23 0.20713 -0.00061 0.00000 -0.04157 -0.04159 0.16554 D24 2.07719 -0.00087 0.00000 -0.05422 -0.05447 2.02272 D25 0.92879 0.00022 0.00000 0.05281 0.05288 0.98167 D26 -1.18971 0.00028 0.00000 0.05167 0.05176 -1.13795 D27 2.94157 0.00030 0.00000 0.05129 0.05138 2.99295 D28 -1.19293 0.00017 0.00000 0.04853 0.04845 -1.14448 D29 2.97176 0.00023 0.00000 0.04739 0.04733 3.01908 D30 0.81985 0.00025 0.00000 0.04701 0.04695 0.86679 D31 3.07980 0.00025 0.00000 0.04875 0.04871 3.12851 D32 0.96130 0.00031 0.00000 0.04761 0.04759 1.00889 D33 -1.19061 0.00033 0.00000 0.04723 0.04721 -1.14340 D34 1.07432 -0.00033 0.00000 -0.00148 -0.00173 1.07259 D35 -1.87896 -0.00020 0.00000 -0.00153 -0.00166 -1.88062 D36 -0.57904 -0.00053 0.00000 -0.00203 -0.00208 -0.58112 D37 2.75087 -0.00040 0.00000 -0.00208 -0.00201 2.74886 D38 2.98671 -0.00040 0.00000 -0.00005 -0.00022 2.98649 D39 0.03343 -0.00027 0.00000 -0.00010 -0.00015 0.03328 D40 0.04489 -0.00003 0.00000 -0.00789 -0.00788 0.03701 D41 3.00053 -0.00020 0.00000 -0.00804 -0.00815 2.99237 D42 -2.92221 0.00006 0.00000 -0.00575 -0.00563 -2.92783 D43 0.03343 -0.00011 0.00000 -0.00591 -0.00591 0.02753 Item Value Threshold Converged? Maximum Force 0.003430 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.107825 0.001800 NO RMS Displacement 0.032741 0.001200 NO Predicted change in Energy=-7.572736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373960 1.428449 0.530342 2 1 0 0.095802 1.064499 1.531189 3 6 0 -1.490926 0.636152 -0.153823 4 1 0 -2.012159 0.961432 0.758512 5 1 0 -1.463520 1.371573 -0.970141 6 6 0 -1.367786 -0.716039 -0.422582 7 1 0 -1.934923 -1.453587 0.165200 8 1 0 -1.086028 -1.041829 -1.435150 9 6 0 0.398956 -1.400736 0.474728 10 1 0 0.049208 -1.032563 1.451779 11 6 0 1.256330 0.731157 -0.276048 12 1 0 1.832942 1.271018 -1.044910 13 6 0 1.285517 -0.666346 -0.289545 14 1 0 1.902165 -1.172878 -1.048438 15 1 0 0.237668 2.509038 0.381123 16 1 0 0.332298 -2.490025 0.347485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100693 0.000000 3 C 2.138602 2.353817 0.000000 4 H 2.442075 2.247476 1.099930 0.000000 5 H 2.372977 2.963517 1.099077 1.859425 0.000000 6 C 2.922426 3.021527 1.384130 2.150374 2.160350 7 H 3.710849 3.511485 2.160073 2.488031 3.081031 8 H 3.478073 3.825245 2.149734 3.111739 2.486612 9 C 2.829842 2.699147 2.848797 3.387306 3.638978 10 H 2.647847 2.099083 2.781112 2.950571 3.732816 11 C 1.383856 2.173487 2.751614 3.436038 2.879146 12 H 2.152866 3.113934 3.499313 4.258282 3.298842 13 C 2.427204 2.779626 3.069782 3.823970 3.489059 14 H 3.405123 3.863066 3.947910 4.810642 4.219976 15 H 1.099324 1.851883 2.604210 2.756670 2.452302 16 H 3.922959 3.753895 3.653551 4.192610 4.457919 6 7 8 9 10 6 C 0.000000 7 H 1.100503 0.000000 8 H 1.100373 1.857764 0.000000 9 C 2.096510 2.354908 2.445736 0.000000 10 H 2.370925 2.401941 3.102129 1.101137 0.000000 11 C 3.000306 3.892544 3.158106 2.417379 2.748315 12 H 3.818422 4.804648 3.744587 3.391737 3.836880 13 C 2.657101 3.346307 2.660380 1.381821 2.166745 14 H 3.360503 4.034223 3.015960 2.152113 3.115160 15 H 3.691145 4.524287 4.202341 3.914218 3.704694 16 H 2.574940 2.499545 2.699390 1.098720 1.850351 11 12 13 14 15 11 C 0.000000 12 H 1.102307 0.000000 13 C 1.397873 2.150263 0.000000 14 H 2.153843 2.444879 1.101248 0.000000 15 H 2.151838 2.472076 3.410403 4.286105 0.000000 16 H 3.408612 4.282072 2.154121 2.479507 5.000071 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 0.470928 1.424997 0.458618 2 1 0 0.181186 1.139933 1.481513 3 6 0 -1.456923 0.736134 -0.159828 4 1 0 -1.939567 1.150353 0.737570 5 1 0 -1.387204 1.420127 -1.017303 6 6 0 -1.437601 -0.634502 -0.351665 7 1 0 -2.048981 -1.293406 0.283289 8 1 0 -1.195239 -1.037090 -1.346654 9 6 0 0.286673 -1.396818 0.565455 10 1 0 -0.020878 -0.948985 1.523244 11 6 0 1.287819 0.619533 -0.315316 12 1 0 1.891476 1.070669 -1.119775 13 6 0 1.213798 -0.774792 -0.248765 14 1 0 1.780452 -1.367886 -0.983537 15 1 0 0.412457 2.502554 0.248935 16 1 0 0.138138 -2.483584 0.501716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767830 3.8707775 2.4678733 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 125.0940247573 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= 8.856523 Diff= 0.452D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.468092 Diff=-0.539D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.106430 Diff=-0.362D+00 RMSDP= 0.249D-02. It= 4 PL= 0.142D-02 DiagD=F ESCF= 3.059820 Diff=-0.466D-01 RMSDP= 0.268D-03. It= 5 PL= 0.583D-03 DiagD=F ESCF= 3.071935 Diff= 0.121D-01 RMSDP= 0.143D-03. It= 6 PL= 0.255D-03 DiagD=F ESCF= 3.071812 Diff=-0.123D-03 RMSDP= 0.160D-03. It= 7 PL= 0.645D-04 DiagD=F ESCF= 3.071709 Diff=-0.103D-03 RMSDP= 0.427D-04. It= 8 PL= 0.370D-04 DiagD=F ESCF= 3.071738 Diff= 0.293D-04 RMSDP= 0.323D-04. 3-point extrapolation. It= 9 PL= 0.224D-04 DiagD=F ESCF= 3.071733 Diff=-0.515D-05 RMSDP= 0.620D-04. It= 10 PL= 0.735D-04 DiagD=F ESCF= 3.071728 Diff=-0.501D-05 RMSDP= 0.409D-04. It= 11 PL= 0.278D-04 DiagD=F ESCF= 3.071737 Diff= 0.913D-05 RMSDP= 0.308D-04. It= 12 PL= 0.176D-04 DiagD=F ESCF= 3.071732 Diff=-0.470D-05 RMSDP= 0.654D-04. 3-point extrapolation. It= 13 PL= 0.327D-05 DiagD=F ESCF= 3.071719 Diff=-0.134D-04 RMSDP= 0.759D-05. It= 14 PL= 0.274D-05 DiagD=F ESCF= 3.071727 Diff= 0.838D-05 RMSDP= 0.556D-05. It= 15 PL= 0.176D-05 DiagD=F ESCF= 3.071726 Diff=-0.114D-05 RMSDP= 0.119D-04. It= 16 PL= 0.718D-06 DiagD=F ESCF= 3.071726 Diff=-0.440D-06 RMSDP= 0.136D-05. 4-point extrapolation. It= 17 PL= 0.473D-06 DiagD=F ESCF= 3.071726 Diff= 0.245D-06 RMSDP= 0.104D-05. It= 18 PL= 0.452D-06 DiagD=F ESCF= 3.071726 Diff= 0.152D-07 RMSDP= 0.716D-06. It= 19 PL= 0.239D-06 DiagD=F ESCF= 3.071726 Diff=-0.244D-07 RMSDP= 0.544D-06. It= 20 PL= 0.181D-06 DiagD=F ESCF= 3.071726 Diff=-0.146D-08 RMSDP= 0.413D-06. 3-point extrapolation. It= 21 PL= 0.146D-06 DiagD=F ESCF= 3.071726 Diff=-0.832D-09 RMSDP= 0.113D-05. It= 22 PL= 0.619D-06 DiagD=F ESCF= 3.071726 Diff=-0.322D-09 RMSDP= 0.471D-06. It= 23 PL= 0.167D-06 DiagD=F ESCF= 3.071726 Diff= 0.662D-09 RMSDP= 0.356D-06. It= 24 PL= 0.121D-06 DiagD=F ESCF= 3.071726 Diff=-0.639D-09 RMSDP= 0.800D-06. It= 25 PL= 0.522D-07 DiagD=F ESCF= 3.071726 Diff=-0.196D-08 RMSDP= 0.783D-07. Energy= 0.112886058371 NIter= 26. Dipole moment= -0.225089 -0.016931 0.044321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000572 -0.002014849 -0.001145845 2 1 0.000907701 -0.000249921 -0.000142384 3 6 0.001054270 0.000874047 -0.000335063 4 1 -0.000916718 0.000474166 -0.000741524 5 1 0.001058033 -0.000122990 -0.000092458 6 6 -0.000094507 -0.000450776 0.000740935 7 1 0.000814027 0.000114021 0.000962445 8 1 -0.000893887 -0.000507460 0.000072067 9 6 -0.001576349 -0.000920066 0.000451492 10 1 0.000080804 -0.000333661 0.000311462 11 6 -0.001286176 0.000345297 0.000585208 12 1 -0.000009887 0.000115660 0.000401119 13 6 0.001123681 0.003200714 -0.000543073 14 1 0.000427645 -0.000032478 0.000104307 15 1 -0.000275831 -0.000398225 0.000134780 16 1 -0.000413376 -0.000093480 -0.000763469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200714 RMS 0.000835447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002366695 RMS 0.000504267 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 Eigenvalues --- -0.04411 0.00114 0.01532 0.01611 0.02133 Eigenvalues --- 0.02180 0.02267 0.04048 0.04329 0.04676 Eigenvalues --- 0.04903 0.05830 0.06580 0.06934 0.07109 Eigenvalues --- 0.07558 0.08112 0.08303 0.08470 0.08908 Eigenvalues --- 0.09378 0.09957 0.11118 0.15697 0.15854 Eigenvalues --- 0.19603 0.19794 0.21028 0.32634 0.32660 Eigenvalues --- 0.33606 0.33615 0.33627 0.33633 0.33673 Eigenvalues --- 0.33692 0.33841 0.33845 0.36254 0.37782 Eigenvalues --- 0.39628 0.558671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01106 0.50187 -0.04903 -0.00635 -0.00263 R6 R7 R8 R9 R10 1 -0.00711 -0.09770 -0.00533 -0.00579 0.53516 R11 R12 R13 R14 R15 1 -0.01230 -0.05667 -0.00666 0.00207 0.02024 R16 A1 A2 A3 A4 1 0.00177 -0.14774 0.02877 0.01856 0.02703 A5 A6 A7 A8 A9 1 -0.01865 0.00630 0.01609 -0.13331 -0.02600 A10 A11 A12 A13 A14 1 -0.01209 0.01177 0.05842 0.04156 0.03395 A15 A16 A17 A18 A19 1 -0.04557 -0.01235 -0.13847 0.03687 -0.11634 A20 A21 A22 A23 A24 1 0.02859 -0.05788 0.04135 0.01886 -0.00190 A25 A26 A27 A28 A29 1 0.00006 0.01433 -0.01957 0.01025 0.00190 A30 D1 D2 D3 D4 1 -0.01899 -0.05771 -0.07372 -0.07080 -0.05450 D5 D6 D7 D8 D9 1 -0.07051 -0.06760 -0.04409 -0.06010 -0.05719 D10 D11 D12 D13 D14 1 -0.20539 -0.16934 -0.05212 -0.01607 -0.05031 D15 D16 D17 D18 D19 1 -0.01426 -0.15491 -0.00418 0.02815 -0.16379 D20 D21 D22 D23 D24 1 -0.01306 0.01927 -0.31155 -0.16081 -0.12849 D25 D26 D27 D28 D29 1 -0.00448 -0.03058 -0.02104 0.01183 -0.01427 D30 D31 D32 D33 D34 1 -0.00473 0.03498 0.00887 0.01842 0.00111 D35 D36 D37 D38 D39 1 0.04542 0.11349 0.15780 -0.05046 -0.00614 D40 D41 D42 D43 1 0.01708 -0.02456 0.05076 0.00912 RFO step: Lambda0=1.250833617D-05 Lambda=-1.67712709D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03241581 RMS(Int)= 0.00056400 Iteration 2 RMS(Cart)= 0.00069912 RMS(Int)= 0.00017843 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08001 -0.00028 0.00000 -0.00041 -0.00041 2.07960 R2 4.04137 -0.00076 0.00000 -0.00547 -0.00552 4.03585 R3 2.61511 -0.00237 0.00000 -0.00925 -0.00921 2.60590 R4 2.07742 -0.00038 0.00000 -0.00156 -0.00156 2.07586 R5 2.07857 -0.00004 0.00000 -0.00027 -0.00027 2.07829 R6 2.07696 0.00001 0.00000 0.00055 0.00055 2.07751 R7 2.61563 0.00017 0.00000 -0.00070 -0.00080 2.61482 R8 2.07965 0.00002 0.00000 -0.00016 -0.00016 2.07949 R9 2.07940 -0.00014 0.00000 -0.00004 -0.00004 2.07936 R10 3.96183 -0.00077 0.00000 0.00597 0.00595 3.96777 R11 2.08085 0.00014 0.00000 0.00036 0.00036 2.08121 R12 2.61126 0.00215 0.00000 0.00580 0.00588 2.61714 R13 2.07628 0.00021 0.00000 0.00090 0.00090 2.07718 R14 2.08306 -0.00023 0.00000 -0.00108 -0.00108 2.08198 R15 2.64160 -0.00145 0.00000 -0.00103 -0.00092 2.64067 R16 2.08106 0.00018 0.00000 0.00060 0.00060 2.08166 A1 1.51880 0.00012 0.00000 0.00892 0.00895 1.52774 A2 2.12278 -0.00001 0.00000 -0.00277 -0.00276 2.12002 A3 2.00106 0.00016 0.00000 0.00079 0.00077 2.00183 A4 1.75475 0.00081 0.00000 -0.00594 -0.00635 1.74840 A5 1.78506 -0.00049 0.00000 -0.00182 -0.00154 1.78352 A6 2.08891 -0.00033 0.00000 0.00164 0.00170 2.09062 A7 1.60912 0.00032 0.00000 -0.01123 -0.01091 1.59822 A8 1.53876 -0.00012 0.00000 0.00995 0.01035 1.54911 A9 1.92460 -0.00024 0.00000 0.00184 0.00099 1.92559 A10 2.01528 -0.00009 0.00000 -0.00037 -0.00038 2.01491 A11 2.08532 -0.00014 0.00000 0.00357 0.00364 2.08896 A12 2.10279 0.00025 0.00000 -0.00354 -0.00352 2.09926 A13 2.10038 0.00026 0.00000 -0.00054 -0.00052 2.09985 A14 2.08369 -0.00007 0.00000 0.00093 0.00104 2.08473 A15 1.88696 -0.00018 0.00000 0.00959 0.00877 1.89572 A16 2.00978 -0.00007 0.00000 0.00031 0.00027 2.01005 A17 1.55761 -0.00022 0.00000 0.00381 0.00416 1.56177 A18 1.65226 0.00014 0.00000 -0.01559 -0.01528 1.63698 A19 1.57371 0.00007 0.00000 -0.00574 -0.00574 1.56796 A20 1.70155 0.00018 0.00000 0.00695 0.00662 1.70816 A21 1.79578 -0.00046 0.00000 -0.00477 -0.00453 1.79125 A22 2.11396 -0.00034 0.00000 0.00093 0.00094 2.11490 A23 1.99871 0.00004 0.00000 -0.00047 -0.00051 1.99820 A24 2.09644 0.00036 0.00000 0.00076 0.00082 2.09727 A25 2.08656 -0.00024 0.00000 0.00074 0.00080 2.08737 A26 2.12079 0.00005 0.00000 -0.00365 -0.00377 2.11702 A27 2.06232 0.00019 0.00000 0.00290 0.00294 2.06526 A28 2.10899 -0.00026 0.00000 0.00190 0.00181 2.11080 A29 2.08973 0.00025 0.00000 0.00040 0.00045 2.09018 A30 2.06938 0.00000 0.00000 -0.00217 -0.00214 2.06724 D1 0.68281 0.00048 0.00000 0.06556 0.06560 0.74840 D2 2.69732 0.00038 0.00000 0.06565 0.06562 2.76294 D3 -1.45743 0.00056 0.00000 0.06631 0.06633 -1.39110 D4 2.80563 0.00054 0.00000 0.06409 0.06409 2.86972 D5 -1.46304 0.00044 0.00000 0.06418 0.06411 -1.39893 D6 0.66540 0.00061 0.00000 0.06483 0.06482 0.73022 D7 -1.31717 0.00031 0.00000 0.06291 0.06294 -1.25423 D8 0.69735 0.00021 0.00000 0.06300 0.06297 0.76031 D9 2.82578 0.00039 0.00000 0.06366 0.06368 2.88946 D10 -2.70024 0.00055 0.00000 -0.00877 -0.00885 -2.70909 D11 0.62050 0.00052 0.00000 -0.00906 -0.00901 0.61149 D12 1.95963 -0.00010 0.00000 -0.01510 -0.01496 1.94467 D13 -1.00281 -0.00013 0.00000 -0.01539 -0.01512 -1.01793 D14 0.02591 0.00010 0.00000 -0.00952 -0.00946 0.01645 D15 -2.93654 0.00006 0.00000 -0.00980 -0.00962 -2.94616 D16 2.02032 -0.00046 0.00000 -0.05608 -0.05621 1.96411 D17 -1.58398 -0.00020 0.00000 -0.05428 -0.05421 -1.63820 D18 0.27320 -0.00019 0.00000 -0.06681 -0.06689 0.20632 D19 0.19094 -0.00063 0.00000 -0.04501 -0.04501 0.14593 D20 2.86982 -0.00037 0.00000 -0.04321 -0.04301 2.82681 D21 -1.55618 -0.00036 0.00000 -0.05575 -0.05568 -1.61186 D22 -2.51335 -0.00066 0.00000 -0.04405 -0.04426 -2.55761 D23 0.16554 -0.00040 0.00000 -0.04225 -0.04226 0.12327 D24 2.02272 -0.00038 0.00000 -0.05479 -0.05494 1.96778 D25 0.98167 0.00040 0.00000 0.05684 0.05687 1.03854 D26 -1.13795 0.00072 0.00000 0.05621 0.05628 -1.08167 D27 2.99295 0.00041 0.00000 0.05436 0.05442 3.04737 D28 -1.14448 0.00023 0.00000 0.05418 0.05414 -1.09035 D29 3.01908 0.00056 0.00000 0.05356 0.05355 3.07263 D30 0.86679 0.00024 0.00000 0.05171 0.05169 0.91848 D31 3.12851 0.00032 0.00000 0.05392 0.05389 -3.10078 D32 1.00889 0.00064 0.00000 0.05329 0.05330 1.06219 D33 -1.14340 0.00033 0.00000 0.05145 0.05144 -1.09195 D34 1.07259 -0.00013 0.00000 -0.00320 -0.00347 1.06912 D35 -1.88062 -0.00007 0.00000 -0.00383 -0.00397 -1.88459 D36 -0.58112 -0.00026 0.00000 -0.00087 -0.00094 -0.58205 D37 2.74886 -0.00020 0.00000 -0.00150 -0.00144 2.74742 D38 2.98649 -0.00044 0.00000 -0.00410 -0.00426 2.98223 D39 0.03328 -0.00038 0.00000 -0.00472 -0.00476 0.02852 D40 0.03701 0.00005 0.00000 -0.00638 -0.00638 0.03063 D41 2.99237 0.00002 0.00000 -0.00550 -0.00562 2.98675 D42 -2.92783 0.00006 0.00000 -0.00646 -0.00634 -2.93417 D43 0.02753 0.00003 0.00000 -0.00558 -0.00558 0.02195 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.113611 0.001800 NO RMS Displacement 0.032406 0.001200 NO Predicted change in Energy=-6.064349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370385 1.419204 0.545077 2 1 0 0.090229 1.032892 1.536705 3 6 0 -1.482561 0.642421 -0.179026 4 1 0 -2.018415 1.011047 0.707825 5 1 0 -1.421507 1.346971 -1.020747 6 6 0 -1.379159 -0.719555 -0.400312 7 1 0 -1.942438 -1.428230 0.225320 8 1 0 -1.119293 -1.086203 -1.404706 9 6 0 0.407050 -1.405414 0.464332 10 1 0 0.062288 -1.052445 1.448952 11 6 0 1.253423 0.741050 -0.268518 12 1 0 1.826709 1.294140 -1.029606 13 6 0 1.287012 -0.655614 -0.298232 14 1 0 1.901554 -1.149416 -1.067612 15 1 0 0.233239 2.501760 0.418721 16 1 0 0.340989 -2.493294 0.321550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100477 0.000000 3 C 2.135679 2.360056 0.000000 4 H 2.428877 2.265811 1.099786 0.000000 5 H 2.380735 2.987399 1.099369 1.859329 0.000000 6 C 2.920438 2.997033 1.383704 2.152115 2.158069 7 H 3.682292 3.450882 2.159300 2.487701 3.086388 8 H 3.506830 3.821702 2.149976 3.109609 2.481751 9 C 2.826010 2.682479 2.859749 3.432412 3.622803 10 H 2.649710 2.087370 2.812373 3.022680 3.749434 11 C 1.378981 2.167262 2.739223 3.425065 2.843982 12 H 2.148523 3.109593 3.478432 4.228922 3.248657 13 C 2.419969 2.765925 3.060987 3.836113 3.445062 14 H 3.397507 3.850433 3.930966 4.815178 4.156546 15 H 1.098500 1.851463 2.599695 2.715834 2.478667 16 H 3.918989 3.738111 3.661778 4.242217 4.433484 6 7 8 9 10 6 C 0.000000 7 H 1.100418 0.000000 8 H 1.100350 1.857832 0.000000 9 C 2.099656 2.361724 2.434116 0.000000 10 H 2.368198 2.378532 3.088793 1.101329 0.000000 11 C 3.013507 3.893993 3.203054 2.420893 2.754111 12 H 3.837782 4.815870 3.806003 3.396303 3.842251 13 C 2.668891 3.361606 2.683281 1.384932 2.170272 14 H 3.375374 4.065180 3.040254 2.155441 3.118557 15 H 3.694255 4.496198 4.245905 3.911304 3.704454 16 H 2.574130 2.521440 2.663135 1.099197 1.850610 11 12 13 14 15 11 C 0.000000 12 H 1.101735 0.000000 13 C 1.397384 2.151214 0.000000 14 H 2.152321 2.444998 1.101565 0.000000 15 H 2.147830 2.468834 3.404919 4.280602 0.000000 16 H 3.411993 4.286915 2.157813 2.484178 4.997161 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 0.501612 1.403939 0.473858 2 1 0 0.202829 1.102697 1.489256 3 6 0 -1.430772 0.773988 -0.182020 4 1 0 -1.912315 1.242168 0.688872 5 1 0 -1.316347 1.421289 -1.063224 6 6 0 -1.464495 -0.601734 -0.326550 7 1 0 -2.082921 -1.215783 0.345323 8 1 0 -1.259482 -1.047356 -1.311517 9 6 0 0.261491 -1.410715 0.553834 10 1 0 -0.029686 -0.971441 1.520881 11 6 0 1.299780 0.598160 -0.310512 12 1 0 1.910598 1.049113 -1.108863 13 6 0 1.196615 -0.794529 -0.260963 14 1 0 1.746352 -1.388293 -1.008412 15 1 0 0.468356 2.486036 0.287680 16 1 0 0.087236 -2.493081 0.474125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791657 3.8692663 2.4667439 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 125.1039804744 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= 8.838970 Diff= 0.450D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.453836 Diff=-0.539D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.092244 Diff=-0.362D+00 RMSDP= 0.250D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.045464 Diff=-0.468D-01 RMSDP= 0.286D-03. It= 5 PL= 0.587D-03 DiagD=F ESCF= 3.057551 Diff= 0.121D-01 RMSDP= 0.160D-03. It= 6 PL= 0.242D-03 DiagD=F ESCF= 3.057402 Diff=-0.150D-03 RMSDP= 0.186D-03. It= 7 PL= 0.696D-04 DiagD=F ESCF= 3.057264 Diff=-0.137D-03 RMSDP= 0.514D-04. It= 8 PL= 0.398D-04 DiagD=F ESCF= 3.057301 Diff= 0.369D-04 RMSDP= 0.389D-04. 3-point extrapolation. It= 9 PL= 0.243D-04 DiagD=F ESCF= 3.057294 Diff=-0.749D-05 RMSDP= 0.775D-04. It= 10 PL= 0.808D-04 DiagD=F ESCF= 3.057287 Diff=-0.650D-05 RMSDP= 0.485D-04. It= 11 PL= 0.296D-04 DiagD=F ESCF= 3.057299 Diff= 0.120D-04 RMSDP= 0.366D-04. It= 12 PL= 0.189D-04 DiagD=F ESCF= 3.057293 Diff=-0.662D-05 RMSDP= 0.809D-04. 3-point extrapolation. It= 13 PL= 0.354D-05 DiagD=F ESCF= 3.057272 Diff=-0.202D-04 RMSDP= 0.810D-05. It= 14 PL= 0.291D-05 DiagD=F ESCF= 3.057286 Diff= 0.131D-04 RMSDP= 0.596D-05. It= 15 PL= 0.200D-05 DiagD=F ESCF= 3.057284 Diff=-0.150D-05 RMSDP= 0.132D-04. It= 16 PL= 0.791D-06 DiagD=F ESCF= 3.057283 Diff=-0.537D-06 RMSDP= 0.133D-05. 4-point extrapolation. It= 17 PL= 0.497D-06 DiagD=F ESCF= 3.057284 Diff= 0.312D-06 RMSDP= 0.101D-05. It= 18 PL= 0.495D-06 DiagD=F ESCF= 3.057284 Diff= 0.174D-07 RMSDP= 0.690D-06. It= 19 PL= 0.247D-06 DiagD=F ESCF= 3.057284 Diff=-0.261D-07 RMSDP= 0.524D-06. It= 20 PL= 0.189D-06 DiagD=F ESCF= 3.057284 Diff=-0.137D-08 RMSDP= 0.397D-06. 3-point extrapolation. It= 21 PL= 0.154D-06 DiagD=F ESCF= 3.057284 Diff=-0.775D-09 RMSDP= 0.104D-05. It= 22 PL= 0.626D-06 DiagD=F ESCF= 3.057284 Diff=-0.330D-09 RMSDP= 0.458D-06. It= 23 PL= 0.174D-06 DiagD=F ESCF= 3.057284 Diff= 0.673D-09 RMSDP= 0.346D-06. It= 24 PL= 0.125D-06 DiagD=F ESCF= 3.057284 Diff=-0.595D-09 RMSDP= 0.773D-06. It= 25 PL= 0.536D-07 DiagD=F ESCF= 3.057284 Diff=-0.183D-08 RMSDP= 0.761D-07. Energy= 0.112355310896 NIter= 26. Dipole moment= -0.221682 -0.007014 0.047328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002562908 0.001115598 0.002055610 2 1 0.000311132 -0.000076470 0.000218353 3 6 0.000499125 0.000667754 -0.000389289 4 1 -0.000691398 0.000337682 -0.000521769 5 1 0.000822089 -0.000076275 0.000100331 6 6 -0.000108104 -0.000272709 0.000318201 7 1 0.000638979 0.000144460 0.000774589 8 1 -0.000687242 -0.000449352 0.000148666 9 6 0.001063006 0.001100425 -0.001539523 10 1 0.000390407 -0.000288480 0.000045622 11 6 0.001426522 -0.001952688 -0.001857939 12 1 0.000389243 0.000062935 -0.000055601 13 6 -0.000891327 -0.000799485 0.000994537 14 1 0.000157482 -0.000220677 0.000392603 15 1 -0.000594983 0.000297609 0.000094114 16 1 -0.000162024 0.000409671 -0.000778503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562908 RMS 0.000851634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003320720 RMS 0.000504954 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 Eigenvalues --- -0.04409 0.00103 0.01531 0.01615 0.02134 Eigenvalues --- 0.02179 0.02267 0.04029 0.04319 0.04671 Eigenvalues --- 0.04898 0.05814 0.06584 0.06925 0.07122 Eigenvalues --- 0.07565 0.08104 0.08328 0.08454 0.08957 Eigenvalues --- 0.09381 0.09957 0.11130 0.15700 0.15854 Eigenvalues --- 0.19717 0.19843 0.20936 0.32634 0.32660 Eigenvalues --- 0.33606 0.33615 0.33627 0.33633 0.33673 Eigenvalues --- 0.33693 0.33842 0.33845 0.36229 0.37897 Eigenvalues --- 0.39631 0.558941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01097 0.50154 -0.04764 -0.00624 -0.00262 R6 R7 R8 R9 R10 1 -0.00709 -0.09745 -0.00536 -0.00581 0.53604 R11 R12 R13 R14 R15 1 -0.01236 -0.05800 -0.00675 0.00215 0.02020 R16 A1 A2 A3 A4 1 0.00174 -0.14821 0.02979 0.01884 0.02807 A5 A6 A7 A8 A9 1 -0.01932 0.00518 0.01697 -0.13614 -0.02442 A10 A11 A12 A13 A14 1 -0.01215 0.01113 0.05919 0.04262 0.03332 A15 A16 A17 A18 A19 1 -0.04458 -0.01274 -0.14103 0.03770 -0.11642 A20 A21 A22 A23 A24 1 0.02848 -0.05852 0.04044 0.01864 -0.00101 A25 A26 A27 A28 A29 1 -0.00037 0.01545 -0.02024 0.00911 0.00235 A30 D1 D2 D3 D4 1 -0.01825 -0.05598 -0.07105 -0.06941 -0.05128 D5 D6 D7 D8 D9 1 -0.06635 -0.06471 -0.04197 -0.05704 -0.05540 D10 D11 D12 D13 D14 1 -0.20489 -0.16899 -0.05213 -0.01624 -0.04966 D15 D16 D17 D18 D19 1 -0.01376 -0.15396 -0.00241 0.03152 -0.16465 D20 D21 D22 D23 D24 1 -0.01311 0.02082 -0.31240 -0.16085 -0.12692 D25 D26 D27 D28 D29 1 -0.00389 -0.02849 -0.01930 0.01445 -0.01015 D30 D31 D32 D33 D34 1 -0.00096 0.03615 0.01155 0.02074 0.00162 D35 D36 D37 D38 D39 1 0.04575 0.11425 0.15838 -0.05055 -0.00642 D40 D41 D42 D43 1 0.01762 -0.02382 0.05116 0.00971 RFO step: Lambda0=2.554758671D-06 Lambda=-1.26495103D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.03284653 RMS(Int)= 0.00058480 Iteration 2 RMS(Cart)= 0.00072602 RMS(Int)= 0.00019757 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07960 0.00014 0.00000 0.00103 0.00103 2.08063 R2 4.03585 -0.00062 0.00000 -0.01323 -0.01329 4.02256 R3 2.60590 0.00332 0.00000 0.00977 0.00980 2.61569 R4 2.07586 0.00036 0.00000 0.00113 0.00113 2.07700 R5 2.07829 0.00003 0.00000 0.00014 0.00014 2.07843 R6 2.07751 -0.00008 0.00000 0.00032 0.00032 2.07782 R7 2.61482 0.00044 0.00000 0.00034 0.00020 2.61502 R8 2.07949 0.00002 0.00000 -0.00018 -0.00018 2.07931 R9 2.07936 -0.00015 0.00000 -0.00032 -0.00032 2.07904 R10 3.96777 -0.00020 0.00000 0.00959 0.00953 3.97731 R11 2.08121 -0.00017 0.00000 -0.00081 -0.00081 2.08040 R12 2.61714 -0.00200 0.00000 -0.00776 -0.00763 2.60951 R13 2.07718 -0.00029 0.00000 -0.00088 -0.00088 2.07630 R14 2.08198 0.00027 0.00000 0.00076 0.00076 2.08273 R15 2.64067 -0.00011 0.00000 0.00111 0.00127 2.64194 R16 2.08166 -0.00009 0.00000 -0.00025 -0.00025 2.08140 A1 1.52774 0.00029 0.00000 0.00792 0.00794 1.53568 A2 2.12002 -0.00014 0.00000 -0.00222 -0.00225 2.11777 A3 2.00183 -0.00010 0.00000 -0.00166 -0.00168 2.00015 A4 1.74840 -0.00026 0.00000 -0.00843 -0.00880 1.73960 A5 1.78352 -0.00020 0.00000 -0.00165 -0.00139 1.78213 A6 2.09062 0.00031 0.00000 0.00476 0.00485 2.09547 A7 1.59822 -0.00013 0.00000 -0.01139 -0.01107 1.58715 A8 1.54911 0.00025 0.00000 0.01359 0.01406 1.56317 A9 1.92559 -0.00020 0.00000 0.00131 0.00038 1.92596 A10 2.01491 -0.00009 0.00000 -0.00098 -0.00098 2.01392 A11 2.08896 0.00015 0.00000 0.00382 0.00393 2.09289 A12 2.09926 -0.00002 0.00000 -0.00440 -0.00443 2.09483 A13 2.09985 -0.00015 0.00000 -0.00191 -0.00192 2.09793 A14 2.08473 0.00023 0.00000 0.00183 0.00196 2.08669 A15 1.89572 0.00040 0.00000 0.01058 0.00965 1.90537 A16 2.01005 -0.00004 0.00000 0.00007 0.00005 2.01009 A17 1.56177 0.00002 0.00000 0.00680 0.00724 1.56900 A18 1.63698 -0.00055 0.00000 -0.01808 -0.01776 1.61922 A19 1.56796 -0.00014 0.00000 -0.00344 -0.00341 1.56455 A20 1.70816 0.00064 0.00000 0.00853 0.00813 1.71629 A21 1.79125 -0.00037 0.00000 -0.00435 -0.00408 1.78717 A22 2.11490 -0.00006 0.00000 0.00087 0.00088 2.11579 A23 1.99820 0.00020 0.00000 0.00097 0.00093 1.99913 A24 2.09727 -0.00021 0.00000 -0.00227 -0.00220 2.09507 A25 2.08737 0.00011 0.00000 0.00090 0.00098 2.08835 A26 2.11702 0.00001 0.00000 0.00013 -0.00003 2.11699 A27 2.06526 -0.00013 0.00000 -0.00123 -0.00117 2.06409 A28 2.11080 -0.00009 0.00000 0.00074 0.00068 2.11148 A29 2.09018 -0.00016 0.00000 -0.00147 -0.00144 2.08874 A30 2.06724 0.00024 0.00000 0.00115 0.00116 2.06840 D1 0.74840 0.00016 0.00000 0.06126 0.06130 0.80970 D2 2.76294 0.00008 0.00000 0.06067 0.06062 2.82356 D3 -1.39110 0.00011 0.00000 0.06191 0.06190 -1.32920 D4 2.86972 0.00005 0.00000 0.05995 0.05990 2.92962 D5 -1.39893 -0.00003 0.00000 0.05936 0.05923 -1.33970 D6 0.73022 0.00001 0.00000 0.06060 0.06051 0.79072 D7 -1.25423 0.00022 0.00000 0.06132 0.06136 -1.19287 D8 0.76031 0.00013 0.00000 0.06073 0.06068 0.82099 D9 2.88946 0.00017 0.00000 0.06197 0.06196 2.95142 D10 -2.70909 0.00011 0.00000 -0.00831 -0.00838 -2.71747 D11 0.61149 0.00019 0.00000 -0.00689 -0.00684 0.60465 D12 1.94467 -0.00004 0.00000 -0.01201 -0.01188 1.93280 D13 -1.01793 0.00004 0.00000 -0.01059 -0.01034 -1.02827 D14 0.01645 0.00026 0.00000 -0.00620 -0.00615 0.01029 D15 -2.94616 0.00034 0.00000 -0.00478 -0.00462 -2.95077 D16 1.96411 -0.00068 0.00000 -0.05687 -0.05704 1.90707 D17 -1.63820 -0.00059 0.00000 -0.05686 -0.05681 -1.69501 D18 0.20632 -0.00089 0.00000 -0.07143 -0.07157 0.13475 D19 0.14593 -0.00045 0.00000 -0.04535 -0.04535 0.10058 D20 2.82681 -0.00036 0.00000 -0.04534 -0.04512 2.78169 D21 -1.61186 -0.00067 0.00000 -0.05992 -0.05988 -1.67174 D22 -2.55761 -0.00051 0.00000 -0.04106 -0.04130 -2.59891 D23 0.12327 -0.00042 0.00000 -0.04105 -0.04107 0.08221 D24 1.96778 -0.00072 0.00000 -0.05562 -0.05582 1.91196 D25 1.03854 0.00003 0.00000 0.05830 0.05834 1.09688 D26 -1.08167 0.00006 0.00000 0.05728 0.05734 -1.02433 D27 3.04737 0.00017 0.00000 0.05800 0.05807 3.10544 D28 -1.09035 0.00010 0.00000 0.05558 0.05551 -1.03483 D29 3.07263 0.00013 0.00000 0.05456 0.05451 3.12714 D30 0.91848 0.00024 0.00000 0.05529 0.05524 0.97372 D31 -3.10078 0.00015 0.00000 0.05542 0.05540 -3.04538 D32 1.06219 0.00018 0.00000 0.05440 0.05440 1.11659 D33 -1.09195 0.00029 0.00000 0.05513 0.05512 -1.03683 D34 1.06912 -0.00028 0.00000 -0.00559 -0.00585 1.06327 D35 -1.88459 -0.00023 0.00000 -0.00835 -0.00848 -1.89307 D36 -0.58205 -0.00050 0.00000 -0.00696 -0.00701 -0.58906 D37 2.74742 -0.00045 0.00000 -0.00972 -0.00964 2.73778 D38 2.98223 -0.00038 0.00000 -0.00598 -0.00616 2.97607 D39 0.02852 -0.00033 0.00000 -0.00874 -0.00879 0.01973 D40 0.03063 -0.00009 0.00000 -0.01089 -0.01088 0.01975 D41 2.98675 -0.00019 0.00000 -0.00844 -0.00855 2.97820 D42 -2.93417 -0.00004 0.00000 -0.00970 -0.00958 -2.94375 D43 0.02195 -0.00013 0.00000 -0.00725 -0.00725 0.01470 Item Value Threshold Converged? Maximum Force 0.003321 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.115030 0.001800 NO RMS Displacement 0.032826 0.001200 NO Predicted change in Energy=-4.743364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360344 1.414132 0.561920 2 1 0 0.074033 1.009230 1.544944 3 6 0 -1.473434 0.650435 -0.203043 4 1 0 -2.023856 1.061728 0.655772 5 1 0 -1.381725 1.321338 -1.069333 6 6 0 -1.389005 -0.719865 -0.376478 7 1 0 -1.948311 -1.397179 0.286192 8 1 0 -1.152631 -1.127561 -1.370617 9 6 0 0.419235 -1.410945 0.449622 10 1 0 0.085182 -1.075828 1.443647 11 6 0 1.251393 0.746069 -0.260050 12 1 0 1.825641 1.309276 -1.013535 13 6 0 1.288647 -0.650688 -0.307346 14 1 0 1.900317 -1.134255 -1.085274 15 1 0 0.220467 2.499100 0.455611 16 1 0 0.353208 -2.495669 0.287692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101024 0.000000 3 C 2.128648 2.361958 0.000000 4 H 2.411929 2.279149 1.099858 0.000000 5 H 2.388389 3.008502 1.099536 1.858955 0.000000 6 C 2.914576 2.970204 1.383810 2.154680 2.155600 7 H 3.648202 3.386021 2.158142 2.487673 3.090113 8 H 3.533270 3.817208 2.151142 3.107775 2.477975 9 C 2.827921 2.678833 2.873579 3.482141 3.607777 10 H 2.655759 2.087547 2.849711 3.104502 3.770052 11 C 1.384165 2.171044 2.727100 3.415497 2.814105 12 H 2.154101 3.115120 3.460471 4.203152 3.207874 13 C 2.425047 2.767958 3.054978 3.851316 3.405936 14 H 3.402799 3.853296 3.917351 4.822106 4.099023 15 H 1.099101 1.851431 2.592429 2.672655 2.505913 16 H 3.919413 3.734025 3.670887 4.294297 4.406932 6 7 8 9 10 6 C 0.000000 7 H 1.100321 0.000000 8 H 1.100183 1.857637 0.000000 9 C 2.104701 2.373220 2.421640 0.000000 10 H 2.369133 2.361793 3.074889 1.100900 0.000000 11 C 3.022287 3.889729 3.243944 2.418435 2.753532 12 H 3.854504 4.822540 3.864684 3.393878 3.841310 13 C 2.679437 3.374527 2.705141 1.380894 2.166806 14 H 3.390243 4.094140 3.066261 2.150829 3.113450 15 H 3.693847 4.462431 4.286394 3.915099 3.711418 16 H 2.574860 2.550230 2.624740 1.098730 1.850411 11 12 13 14 15 11 C 0.000000 12 H 1.102135 0.000000 13 C 1.398054 2.151400 0.000000 14 H 2.153535 2.445724 1.101430 0.000000 15 H 2.155945 2.480051 3.412371 4.289229 0.000000 16 H 3.408170 4.282389 2.152457 2.476294 4.999353 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 0.442638 1.417353 0.487588 2 1 0 0.148226 1.089325 1.496535 3 6 0 -1.448066 0.728470 -0.206544 4 1 0 -1.957019 1.223154 0.633660 5 1 0 -1.329209 1.340662 -1.112124 6 6 0 -1.452576 -0.652189 -0.299760 7 1 0 -2.041896 -1.252912 0.409141 8 1 0 -1.259076 -1.131214 -1.271096 9 6 0 0.322568 -1.407500 0.541749 10 1 0 0.027048 -0.994586 1.518556 11 6 0 1.276043 0.647360 -0.305167 12 1 0 1.871589 1.128169 -1.098168 13 6 0 1.224938 -0.749323 -0.270286 14 1 0 1.791854 -1.315197 -1.026290 15 1 0 0.369207 2.500989 0.319178 16 1 0 0.186000 -2.493418 0.445124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718866 3.8714761 2.4636506 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 125.0659522048 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= 8.840077 Diff= 0.450D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.444891 Diff=-0.540D+01 RMSDP= 0.589D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.081809 Diff=-0.363D+00 RMSDP= 0.250D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.034746 Diff=-0.471D-01 RMSDP= 0.273D-03. It= 5 PL= 0.583D-03 DiagD=F ESCF= 3.046935 Diff= 0.122D-01 RMSDP= 0.144D-03. It= 6 PL= 0.257D-03 DiagD=F ESCF= 3.046808 Diff=-0.127D-03 RMSDP= 0.159D-03. It= 7 PL= 0.646D-04 DiagD=F ESCF= 3.046706 Diff=-0.103D-03 RMSDP= 0.412D-04. It= 8 PL= 0.369D-04 DiagD=F ESCF= 3.046736 Diff= 0.300D-04 RMSDP= 0.311D-04. 3-point extrapolation. It= 9 PL= 0.223D-04 DiagD=F ESCF= 3.046731 Diff=-0.479D-05 RMSDP= 0.596D-04. It= 10 PL= 0.732D-04 DiagD=F ESCF= 3.046726 Diff=-0.469D-05 RMSDP= 0.394D-04. It= 11 PL= 0.277D-04 DiagD=F ESCF= 3.046735 Diff= 0.852D-05 RMSDP= 0.297D-04. It= 12 PL= 0.176D-04 DiagD=F ESCF= 3.046730 Diff=-0.437D-05 RMSDP= 0.624D-04. 3-point extrapolation. It= 13 PL= 0.263D-05 DiagD=F ESCF= 3.046718 Diff=-0.123D-04 RMSDP= 0.734D-05. It= 14 PL= 0.226D-05 DiagD=F ESCF= 3.046726 Diff= 0.763D-05 RMSDP= 0.536D-05. It= 15 PL= 0.146D-05 DiagD=F ESCF= 3.046725 Diff=-0.106D-05 RMSDP= 0.113D-04. It= 16 PL= 0.675D-06 DiagD=F ESCF= 3.046724 Diff=-0.404D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.456D-06 DiagD=F ESCF= 3.046725 Diff= 0.223D-06 RMSDP= 0.100D-05. It= 18 PL= 0.419D-06 DiagD=F ESCF= 3.046725 Diff= 0.141D-07 RMSDP= 0.691D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.046725 Diff=-0.226D-07 RMSDP= 0.524D-06. It= 20 PL= 0.167D-06 DiagD=F ESCF= 3.046725 Diff=-0.138D-08 RMSDP= 0.397D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.046725 Diff=-0.770D-09 RMSDP= 0.110D-05. It= 22 PL= 0.504D-06 DiagD=F ESCF= 3.046725 Diff=-0.300D-09 RMSDP= 0.453D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.046725 Diff= 0.609D-09 RMSDP= 0.342D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.046725 Diff=-0.582D-09 RMSDP= 0.772D-06. It= 25 PL= 0.439D-07 DiagD=F ESCF= 3.046725 Diff=-0.183D-08 RMSDP= 0.732D-07. Energy= 0.111967259829 NIter= 26. Dipole moment= -0.218919 -0.005649 0.049011 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619627 -0.002090390 -0.001368221 2 1 0.000623149 0.000018402 -0.000127175 3 6 0.000712992 0.000773190 -0.000245321 4 1 -0.000613042 0.000051114 -0.000396396 5 1 0.000543802 0.000078969 0.000143823 6 6 -0.000089877 -0.000366860 0.000287968 7 1 0.000584734 0.000107030 0.000622184 8 1 -0.000494485 -0.000308992 0.000110870 9 6 -0.001670431 -0.001274724 0.000986168 10 1 0.000059708 -0.000153254 0.000276769 11 6 -0.001397163 0.000580651 0.000913908 12 1 -0.000005719 0.000090271 0.000447088 13 6 0.001213011 0.003028782 -0.000879868 14 1 0.000386906 0.000026951 0.000047593 15 1 -0.000065734 -0.000419123 -0.000295704 16 1 -0.000407477 -0.000142017 -0.000523686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028782 RMS 0.000810055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002684221 RMS 0.000491292 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 34 35 36 Eigenvalues --- -0.04402 0.00092 0.01531 0.01615 0.02134 Eigenvalues --- 0.02176 0.02267 0.04006 0.04313 0.04667 Eigenvalues --- 0.04891 0.05797 0.06594 0.06909 0.07134 Eigenvalues --- 0.07575 0.08094 0.08344 0.08438 0.09013 Eigenvalues --- 0.09378 0.09956 0.11145 0.15705 0.15854 Eigenvalues --- 0.19808 0.19907 0.20855 0.32634 0.32660 Eigenvalues --- 0.33606 0.33616 0.33627 0.33633 0.33673 Eigenvalues --- 0.33693 0.33842 0.33845 0.36209 0.38044 Eigenvalues --- 0.39633 0.559161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01098 0.50204 -0.04711 -0.00624 -0.00262 R6 R7 R8 R9 R10 1 -0.00709 -0.09723 -0.00537 -0.00581 0.53617 R11 R12 R13 R14 R15 1 -0.01234 -0.05861 -0.00675 0.00216 0.02006 R16 A1 A2 A3 A4 1 0.00175 -0.14927 0.03095 0.01913 0.02990 A5 A6 A7 A8 A9 1 -0.01997 0.00329 0.01892 -0.14036 -0.02287 A10 A11 A12 A13 A14 1 -0.01197 0.01016 0.06065 0.04419 0.03248 A15 A16 A17 A18 A19 1 -0.04447 -0.01311 -0.14444 0.04011 -0.11615 A20 A21 A22 A23 A24 1 0.02743 -0.05895 0.03957 0.01864 0.00046 A25 A26 A27 A28 A29 1 -0.00106 0.01689 -0.02096 0.00799 0.00293 A30 D1 D2 D3 D4 1 -0.01760 -0.05954 -0.07356 -0.07334 -0.05281 D5 D6 D7 D8 D9 1 -0.06683 -0.06662 -0.04509 -0.05911 -0.05889 D10 D11 D12 D13 D14 1 -0.20363 -0.16813 -0.05112 -0.01562 -0.04834 D15 D16 D17 D18 D19 1 -0.01284 -0.14812 0.00430 0.04111 -0.16177 D20 D21 D22 D23 D24 1 -0.00935 0.02746 -0.30974 -0.15732 -0.12050 D25 D26 D27 D28 D29 1 -0.00802 -0.03089 -0.02236 0.01298 -0.00988 D30 D31 D32 D33 D34 1 -0.00136 0.03289 0.01002 0.01855 0.00286 D35 D36 D37 D38 D39 1 0.04682 0.11581 0.15977 -0.05006 -0.00610 D40 D41 D42 D43 1 0.01921 -0.02216 0.05230 0.01093 RFO step: Lambda0=5.078046530D-06 Lambda=-8.30707663D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.03237481 RMS(Int)= 0.00056059 Iteration 2 RMS(Cart)= 0.00069437 RMS(Int)= 0.00017623 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 -0.00028 0.00000 -0.00063 -0.00063 2.08001 R2 4.02256 -0.00048 0.00000 -0.00732 -0.00735 4.01521 R3 2.61569 -0.00268 0.00000 -0.00970 -0.00964 2.60605 R4 2.07700 -0.00038 0.00000 -0.00141 -0.00141 2.07558 R5 2.07843 0.00002 0.00000 0.00012 0.00012 2.07855 R6 2.07782 -0.00002 0.00000 0.00035 0.00035 2.07817 R7 2.61502 0.00021 0.00000 -0.00068 -0.00078 2.61424 R8 2.07931 0.00001 0.00000 -0.00009 -0.00009 2.07921 R9 2.07904 -0.00009 0.00000 -0.00022 -0.00022 2.07883 R10 3.97731 -0.00055 0.00000 0.00837 0.00834 3.98564 R11 2.08040 0.00019 0.00000 0.00043 0.00043 2.08083 R12 2.60951 0.00249 0.00000 0.00732 0.00737 2.61688 R13 2.07630 0.00024 0.00000 0.00105 0.00105 2.07735 R14 2.08273 -0.00026 0.00000 -0.00105 -0.00105 2.08169 R15 2.64194 -0.00126 0.00000 -0.00139 -0.00129 2.64065 R16 2.08140 0.00017 0.00000 0.00075 0.00075 2.08215 A1 1.53568 -0.00002 0.00000 0.00885 0.00887 1.54455 A2 2.11777 0.00007 0.00000 -0.00169 -0.00168 2.11609 A3 2.00015 0.00021 0.00000 0.00165 0.00164 2.00179 A4 1.73960 0.00090 0.00000 -0.00418 -0.00455 1.73505 A5 1.78213 -0.00048 0.00000 -0.00253 -0.00228 1.77985 A6 2.09547 -0.00044 0.00000 -0.00060 -0.00055 2.09492 A7 1.58715 0.00048 0.00000 -0.00890 -0.00857 1.57859 A8 1.56317 -0.00019 0.00000 0.01110 0.01144 1.57461 A9 1.92596 -0.00031 0.00000 -0.00134 -0.00217 1.92379 A10 2.01392 -0.00006 0.00000 -0.00066 -0.00067 2.01325 A11 2.09289 -0.00027 0.00000 0.00142 0.00146 2.09435 A12 2.09483 0.00034 0.00000 -0.00111 -0.00107 2.09377 A13 2.09793 0.00020 0.00000 -0.00146 -0.00142 2.09651 A14 2.08669 -0.00006 0.00000 0.00282 0.00289 2.08958 A15 1.90537 -0.00018 0.00000 0.00668 0.00585 1.91123 A16 2.01009 -0.00004 0.00000 0.00083 0.00078 2.01088 A17 1.56900 -0.00026 0.00000 0.00337 0.00371 1.57271 A18 1.61922 0.00020 0.00000 -0.01552 -0.01518 1.60404 A19 1.56455 0.00008 0.00000 -0.00630 -0.00630 1.55825 A20 1.71629 0.00005 0.00000 0.00755 0.00720 1.72349 A21 1.78717 -0.00035 0.00000 -0.00598 -0.00572 1.78144 A22 2.11579 -0.00030 0.00000 0.00078 0.00078 2.11657 A23 1.99913 0.00002 0.00000 0.00033 0.00028 1.99942 A24 2.09507 0.00035 0.00000 0.00055 0.00063 2.09569 A25 2.08835 -0.00023 0.00000 0.00024 0.00029 2.08864 A26 2.11699 0.00002 0.00000 -0.00309 -0.00319 2.11381 A27 2.06409 0.00021 0.00000 0.00294 0.00297 2.06706 A28 2.11148 -0.00026 0.00000 0.00226 0.00215 2.11363 A29 2.08874 0.00030 0.00000 0.00054 0.00059 2.08934 A30 2.06840 -0.00004 0.00000 -0.00251 -0.00248 2.06592 D1 0.80970 0.00019 0.00000 0.06008 0.06012 0.86982 D2 2.82356 0.00013 0.00000 0.05958 0.05956 2.88313 D3 -1.32920 0.00035 0.00000 0.06288 0.06288 -1.26631 D4 2.92962 0.00032 0.00000 0.05968 0.05969 2.98931 D5 -1.33970 0.00025 0.00000 0.05918 0.05913 -1.28057 D6 0.79072 0.00047 0.00000 0.06248 0.06245 0.85318 D7 -1.19287 0.00001 0.00000 0.05659 0.05663 -1.13624 D8 0.82099 -0.00005 0.00000 0.05610 0.05607 0.87707 D9 2.95142 0.00017 0.00000 0.05939 0.05939 3.01081 D10 -2.71747 0.00050 0.00000 -0.00252 -0.00259 -2.72006 D11 0.60465 0.00045 0.00000 -0.00341 -0.00336 0.60129 D12 1.93280 -0.00004 0.00000 -0.01009 -0.00995 1.92284 D13 -1.02827 -0.00010 0.00000 -0.01099 -0.01072 -1.03900 D14 0.01029 0.00010 0.00000 -0.00393 -0.00388 0.00641 D15 -2.95077 0.00004 0.00000 -0.00483 -0.00465 -2.95543 D16 1.90707 -0.00018 0.00000 -0.05974 -0.05985 1.84722 D17 -1.69501 0.00006 0.00000 -0.05416 -0.05406 -1.74907 D18 0.13475 0.00016 0.00000 -0.06770 -0.06771 0.06704 D19 0.10058 -0.00044 0.00000 -0.04830 -0.04830 0.05228 D20 2.78169 -0.00020 0.00000 -0.04272 -0.04251 2.73918 D21 -1.67174 -0.00010 0.00000 -0.05626 -0.05617 -1.72791 D22 -2.59891 -0.00045 0.00000 -0.04722 -0.04743 -2.64633 D23 0.08221 -0.00021 0.00000 -0.04164 -0.04164 0.04057 D24 1.91196 -0.00011 0.00000 -0.05519 -0.05529 1.85667 D25 1.09688 0.00023 0.00000 0.06015 0.06015 1.15704 D26 -1.02433 0.00052 0.00000 0.05980 0.05985 -0.96448 D27 3.10544 0.00024 0.00000 0.05840 0.05844 -3.11930 D28 -1.03483 0.00016 0.00000 0.05890 0.05886 -0.97598 D29 3.12714 0.00044 0.00000 0.05855 0.05855 -3.09749 D30 0.97372 0.00016 0.00000 0.05716 0.05715 1.03087 D31 -3.04538 0.00021 0.00000 0.05822 0.05820 -2.98718 D32 1.11659 0.00049 0.00000 0.05787 0.05790 1.17449 D33 -1.03683 0.00021 0.00000 0.05647 0.05649 -0.98034 D34 1.06327 -0.00009 0.00000 -0.00690 -0.00717 1.05610 D35 -1.89307 -0.00006 0.00000 -0.00845 -0.00859 -1.90166 D36 -0.58906 -0.00015 0.00000 -0.00426 -0.00432 -0.59338 D37 2.73778 -0.00013 0.00000 -0.00581 -0.00574 2.73204 D38 2.97607 -0.00035 0.00000 -0.00891 -0.00908 2.96699 D39 0.01973 -0.00032 0.00000 -0.01045 -0.01050 0.00923 D40 0.01975 0.00002 0.00000 -0.00801 -0.00802 0.01173 D41 2.97820 0.00003 0.00000 -0.00618 -0.00631 2.97190 D42 -2.94375 0.00001 0.00000 -0.00864 -0.00852 -2.95227 D43 0.01470 0.00002 0.00000 -0.00680 -0.00681 0.00789 Item Value Threshold Converged? Maximum Force 0.002684 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.116563 0.001800 NO RMS Displacement 0.032364 0.001200 NO Predicted change in Energy=-3.278661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354975 1.404511 0.574166 2 1 0 0.066316 0.981098 1.548292 3 6 0 -1.464449 0.655254 -0.227643 4 1 0 -2.026413 1.106250 0.603396 5 1 0 -1.341593 1.293975 -1.114395 6 6 0 -1.400880 -0.720962 -0.353226 7 1 0 -1.951989 -1.365426 0.347874 8 1 0 -1.189207 -1.169889 -1.334963 9 6 0 0.426497 -1.416594 0.437434 10 1 0 0.097927 -1.099105 1.439297 11 6 0 1.249227 0.755615 -0.251101 12 1 0 1.823347 1.332272 -0.993621 13 6 0 1.291041 -0.639656 -0.315281 14 1 0 1.903061 -1.109447 -1.101889 15 1 0 0.213202 2.490061 0.485518 16 1 0 0.358443 -2.498643 0.255864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100693 0.000000 3 C 2.124756 2.367142 0.000000 4 H 2.400171 2.299566 1.099921 0.000000 5 H 2.396205 3.028200 1.099721 1.858769 0.000000 6 C 2.908731 2.943712 1.383396 2.155254 2.154730 7 H 3.611903 3.319750 2.156865 2.485964 3.095679 8 H 3.557640 3.810018 2.152455 3.104667 2.478405 9 C 2.825323 2.666958 2.882805 3.522649 3.589081 10 H 2.661319 2.083297 2.880536 3.174136 3.784229 11 C 1.379065 2.165165 2.715633 3.403370 2.783425 12 H 2.149253 3.109952 3.443062 4.173990 3.167474 13 C 2.417841 2.756755 3.045849 3.859748 3.362777 14 H 3.394954 3.842847 3.901103 4.822662 4.037867 15 H 1.098352 1.851495 2.586432 2.635280 2.531350 16 H 3.916112 3.723480 3.674749 4.336308 4.376263 6 7 8 9 10 6 C 0.000000 7 H 1.100271 0.000000 8 H 1.100067 1.857959 0.000000 9 C 2.109112 2.380722 2.410965 0.000000 10 H 2.366971 2.337582 3.059124 1.101130 0.000000 11 C 3.035420 3.886563 3.290635 2.422696 2.760964 12 H 3.875760 4.830150 3.931005 3.399320 3.848085 13 C 2.693415 3.388770 2.733592 1.384792 2.170980 14 H 3.409903 4.126591 3.101628 2.155016 3.117088 15 H 3.690450 4.424001 4.321589 3.912770 3.715521 16 H 2.574171 2.575023 2.586801 1.099285 1.851239 11 12 13 14 15 11 C 0.000000 12 H 1.101582 0.000000 13 C 1.397372 2.152208 0.000000 14 H 2.151696 2.445418 1.101828 0.000000 15 H 2.150410 2.474044 3.405605 4.281582 0.000000 16 H 3.411847 4.287548 2.156798 2.481774 4.996099 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 -0.466028 -1.397996 0.501860 2 1 0 -0.161695 -1.056130 1.502876 3 6 0 1.424116 -0.759881 -0.229406 4 1 0 1.930916 -1.302766 0.581923 5 1 0 1.265468 -1.334809 -1.153351 6 6 0 1.477336 0.621711 -0.275851 7 1 0 2.066669 1.176925 0.469147 8 1 0 1.322233 1.141673 -1.232788 9 6 0 -0.300637 1.422361 0.527967 10 1 0 -0.018535 1.022211 1.514266 11 6 0 -1.287601 -0.630668 -0.296917 12 1 0 -1.893451 -1.114148 -1.079653 13 6 0 -1.212283 0.764578 -0.280656 14 1 0 -1.768238 1.327848 -1.047250 15 1 0 -0.413164 -2.484849 0.352416 16 1 0 -0.139620 2.503418 0.410432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761638 3.8687678 2.4625920 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 125.0757311756 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= 100.997641 Diff= 0.967D+02 RMSDP= 0.243D+00. It= 2 PL= 0.479D-01 DiagD=T ESCF= 19.988993 Diff=-0.810D+02 RMSDP= 0.456D-01. It= 3 PL= 0.255D-01 DiagD=F ESCF= 6.009294 Diff=-0.140D+02 RMSDP= 0.424D-01. It= 4 PL= 0.597D-02 DiagD=F ESCF= -0.957962 Diff=-0.697D+01 RMSDP= 0.718D-02. It= 5 PL= 0.496D-02 DiagD=F ESCF= 3.116792 Diff= 0.407D+01 RMSDP= 0.336D-02. It= 6 PL= 0.173D-02 DiagD=F ESCF= 3.052834 Diff=-0.640D-01 RMSDP= 0.175D-02. It= 7 PL= 0.511D-03 DiagD=F ESCF= 3.039464 Diff=-0.134D-01 RMSDP= 0.547D-03. It= 8 PL= 0.214D-03 DiagD=F ESCF= 3.041837 Diff= 0.237D-02 RMSDP= 0.369D-03. It= 9 PL= 0.149D-03 DiagD=F ESCF= 3.041202 Diff=-0.635D-03 RMSDP= 0.667D-03. It= 10 PL= 0.744D-04 DiagD=F ESCF= 3.039796 Diff=-0.141D-02 RMSDP= 0.128D-03. It= 11 PL= 0.329D-04 DiagD=F ESCF= 3.040483 Diff= 0.687D-03 RMSDP= 0.698D-04. It= 12 PL= 0.194D-04 DiagD=F ESCF= 3.040459 Diff=-0.235D-04 RMSDP= 0.111D-03. It= 13 PL= 0.160D-04 DiagD=F ESCF= 3.040418 Diff=-0.415D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.646D-05 DiagD=F ESCF= 3.040434 Diff= 0.163D-04 RMSDP= 0.163D-04. It= 15 PL= 0.815D-05 DiagD=F ESCF= 3.040434 Diff= 0.268D-06 RMSDP= 0.640D-04. It= 16 PL= 0.324D-05 DiagD=F ESCF= 3.040421 Diff=-0.135D-04 RMSDP= 0.392D-05. It= 17 PL= 0.648D-05 DiagD=F ESCF= 3.040432 Diff= 0.108D-04 RMSDP= 0.615D-05. It= 18 PL= 0.231D-05 DiagD=F ESCF= 3.040432 Diff=-0.166D-06 RMSDP= 0.755D-05. It= 19 PL= 0.107D-05 DiagD=F ESCF= 3.040431 Diff=-0.198D-06 RMSDP= 0.252D-05. It= 20 PL= 0.674D-06 DiagD=F ESCF= 3.040431 Diff= 0.438D-07 RMSDP= 0.162D-05. 3-point extrapolation. It= 21 PL= 0.455D-06 DiagD=F ESCF= 3.040431 Diff=-0.124D-07 RMSDP= 0.364D-05. It= 22 PL= 0.198D-05 DiagD=F ESCF= 3.040431 Diff=-0.908D-08 RMSDP= 0.174D-05. It= 23 PL= 0.757D-06 DiagD=F ESCF= 3.040431 Diff= 0.176D-07 RMSDP= 0.152D-05. It= 24 PL= 0.463D-06 DiagD=F ESCF= 3.040431 Diff=-0.107D-07 RMSDP= 0.342D-05. It= 25 PL= 0.310D-06 DiagD=F ESCF= 3.040431 Diff=-0.345D-07 RMSDP= 0.403D-06. It= 26 PL= 0.193D-06 DiagD=F ESCF= 3.040431 Diff= 0.217D-07 RMSDP= 0.166D-06. It= 27 PL= 0.766D-07 DiagD=F ESCF= 3.040431 Diff=-0.137D-09 RMSDP= 0.182D-06. It= 28 PL= 0.339D-07 DiagD=F ESCF= 3.040431 Diff=-0.122D-09 RMSDP= 0.674D-07. Energy= 0.111735985393 NIter= 29. Dipole moment= 0.216682 -0.003382 0.050315 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002422543 0.001257489 0.002060756 2 1 0.000015571 0.000111924 0.000251323 3 6 0.000214791 0.000665352 -0.000136975 4 1 -0.000378881 0.000007922 -0.000196831 5 1 0.000265039 0.000043329 0.000190121 6 6 0.000180984 -0.000375128 0.000082005 7 1 0.000282904 0.000084259 0.000318755 8 1 -0.000305026 -0.000169097 0.000121557 9 6 0.001148570 0.001360596 -0.001579573 10 1 0.000406856 -0.000089259 -0.000072176 11 6 0.001703706 -0.002051526 -0.001786042 12 1 0.000351746 0.000027749 -0.000094564 13 6 -0.001074451 -0.001457268 0.001007667 14 1 0.000012358 -0.000193530 0.000365434 15 1 -0.000375063 0.000347278 -0.000114004 16 1 -0.000026560 0.000429908 -0.000417453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422543 RMS 0.000847224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003526980 RMS 0.000516016 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 Eigenvalues --- -0.04393 0.00080 0.01529 0.01618 0.02134 Eigenvalues --- 0.02173 0.02266 0.03985 0.04304 0.04663 Eigenvalues --- 0.04896 0.05787 0.06606 0.06902 0.07136 Eigenvalues --- 0.07588 0.08086 0.08357 0.08430 0.09051 Eigenvalues --- 0.09370 0.09957 0.11143 0.15711 0.15856 Eigenvalues --- 0.19838 0.19972 0.20804 0.32634 0.32660 Eigenvalues --- 0.33606 0.33616 0.33627 0.33633 0.33673 Eigenvalues --- 0.33693 0.33842 0.33845 0.36202 0.38213 Eigenvalues --- 0.39634 0.559331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01092 0.50173 -0.04592 -0.00615 -0.00261 R6 R7 R8 R9 R10 1 -0.00708 -0.09693 -0.00538 -0.00582 0.53664 R11 R12 R13 R14 R15 1 -0.01237 -0.05971 -0.00681 0.00222 0.02004 R16 A1 A2 A3 A4 1 0.00172 -0.14985 0.03219 0.01945 0.03089 A5 A6 A7 A8 A9 1 -0.02051 0.00210 0.01995 -0.14323 -0.02108 A10 A11 A12 A13 A14 1 -0.01193 0.00938 0.06144 0.04487 0.03171 A15 A16 A17 A18 A19 1 -0.04352 -0.01362 -0.14710 0.04128 -0.11615 A20 A21 A22 A23 A24 1 0.02701 -0.05941 0.03862 0.01832 0.00134 A25 A26 A27 A28 A29 1 -0.00163 0.01828 -0.02173 0.00712 0.00328 A30 D1 D2 D3 D4 1 -0.01700 -0.05906 -0.07233 -0.07299 -0.05088 D5 D6 D7 D8 D9 1 -0.06415 -0.06481 -0.04433 -0.05759 -0.05826 D10 D11 D12 D13 D14 1 -0.20304 -0.16773 -0.05086 -0.01555 -0.04752 D15 D16 D17 D18 D19 1 -0.01221 -0.14615 0.00700 0.04560 -0.16186 D20 D21 D22 D23 D24 1 -0.00870 0.02989 -0.30975 -0.15660 -0.11800 D25 D26 D27 D28 D29 1 -0.00839 -0.02965 -0.02141 0.01452 -0.00675 D30 D31 D32 D33 D34 1 0.00150 0.03296 0.01169 0.01994 0.00344 D35 D36 D37 D38 D39 1 0.04724 0.11676 0.16056 -0.05006 -0.00626 D40 D41 D42 D43 1 0.01991 -0.02127 0.05285 0.01166 RFO step: Lambda0=1.221055012D-06 Lambda=-4.39028859D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.03281651 RMS(Int)= 0.00057906 Iteration 2 RMS(Cart)= 0.00072036 RMS(Int)= 0.00019488 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08001 0.00018 0.00000 0.00095 0.00095 2.08096 R2 4.01521 -0.00040 0.00000 -0.01288 -0.01293 4.00228 R3 2.60605 0.00353 0.00000 0.01194 0.01200 2.61806 R4 2.07558 0.00040 0.00000 0.00152 0.00152 2.07711 R5 2.07855 0.00005 0.00000 0.00043 0.00043 2.07898 R6 2.07817 -0.00010 0.00000 0.00006 0.00006 2.07823 R7 2.61424 0.00047 0.00000 0.00035 0.00019 2.61443 R8 2.07921 0.00001 0.00000 -0.00013 -0.00013 2.07908 R9 2.07883 -0.00010 0.00000 -0.00049 -0.00049 2.07834 R10 3.98564 -0.00007 0.00000 0.01258 0.01252 3.99816 R11 2.08083 -0.00021 0.00000 -0.00112 -0.00112 2.07971 R12 2.61688 -0.00247 0.00000 -0.01003 -0.00993 2.60694 R13 2.07735 -0.00035 0.00000 -0.00122 -0.00122 2.07613 R14 2.08169 0.00026 0.00000 0.00089 0.00089 2.08258 R15 2.64065 -0.00002 0.00000 0.00072 0.00087 2.64152 R16 2.08215 -0.00017 0.00000 -0.00049 -0.00049 2.08167 A1 1.54455 0.00018 0.00000 0.00657 0.00659 1.55114 A2 2.11609 -0.00014 0.00000 -0.00123 -0.00125 2.11483 A3 2.00179 -0.00010 0.00000 -0.00131 -0.00133 2.00046 A4 1.73505 -0.00025 0.00000 -0.00718 -0.00752 1.72752 A5 1.77985 -0.00012 0.00000 -0.00133 -0.00109 1.77876 A6 2.09492 0.00031 0.00000 0.00338 0.00346 2.09838 A7 1.57859 -0.00006 0.00000 -0.00863 -0.00826 1.57032 A8 1.57461 0.00035 0.00000 0.01486 0.01527 1.58988 A9 1.92379 -0.00033 0.00000 -0.00265 -0.00358 1.92021 A10 2.01325 -0.00005 0.00000 -0.00121 -0.00122 2.01204 A11 2.09435 0.00015 0.00000 0.00230 0.00238 2.09673 A12 2.09377 -0.00008 0.00000 -0.00259 -0.00257 2.09120 A13 2.09651 -0.00022 0.00000 -0.00262 -0.00258 2.09393 A14 2.08958 0.00022 0.00000 0.00314 0.00322 2.09280 A15 1.91123 0.00035 0.00000 0.00767 0.00673 1.91795 A16 2.01088 -0.00001 0.00000 0.00027 0.00025 2.01113 A17 1.57271 0.00012 0.00000 0.00706 0.00747 1.58018 A18 1.60404 -0.00049 0.00000 -0.01712 -0.01674 1.58730 A19 1.55825 -0.00017 0.00000 -0.00405 -0.00401 1.55423 A20 1.72349 0.00064 0.00000 0.00975 0.00935 1.73284 A21 1.78144 -0.00023 0.00000 -0.00418 -0.00391 1.77753 A22 2.11657 0.00002 0.00000 0.00079 0.00079 2.11736 A23 1.99942 0.00020 0.00000 0.00179 0.00176 2.00118 A24 2.09569 -0.00032 0.00000 -0.00332 -0.00323 2.09246 A25 2.08864 0.00018 0.00000 0.00045 0.00051 2.08916 A26 2.11381 -0.00006 0.00000 0.00119 0.00106 2.11487 A27 2.06706 -0.00013 0.00000 -0.00200 -0.00195 2.06510 A28 2.11363 -0.00005 0.00000 0.00081 0.00071 2.11433 A29 2.08934 -0.00021 0.00000 -0.00192 -0.00187 2.08747 A30 2.06592 0.00025 0.00000 0.00144 0.00147 2.06739 D1 0.86982 -0.00008 0.00000 0.05572 0.05576 0.92558 D2 2.88313 -0.00013 0.00000 0.05460 0.05457 2.93770 D3 -1.26631 -0.00013 0.00000 0.05765 0.05762 -1.20870 D4 2.98931 -0.00021 0.00000 0.05513 0.05511 3.04442 D5 -1.28057 -0.00026 0.00000 0.05401 0.05392 -1.22666 D6 0.85318 -0.00026 0.00000 0.05707 0.05696 0.91014 D7 -1.13624 0.00000 0.00000 0.05570 0.05574 -1.08050 D8 0.87707 -0.00005 0.00000 0.05458 0.05455 0.93161 D9 3.01081 -0.00006 0.00000 0.05763 0.05759 3.06841 D10 -2.72006 0.00001 0.00000 -0.00574 -0.00581 -2.72587 D11 0.60129 0.00007 0.00000 -0.00323 -0.00318 0.59811 D12 1.92284 -0.00002 0.00000 -0.00884 -0.00872 1.91412 D13 -1.03900 0.00005 0.00000 -0.00633 -0.00609 -1.04509 D14 0.00641 0.00018 0.00000 -0.00368 -0.00363 0.00278 D15 -2.95543 0.00025 0.00000 -0.00116 -0.00101 -2.95644 D16 1.84722 -0.00042 0.00000 -0.05981 -0.05995 1.78727 D17 -1.74907 -0.00043 0.00000 -0.05777 -0.05767 -1.80673 D18 0.06704 -0.00070 0.00000 -0.07253 -0.07257 -0.00553 D19 0.05228 -0.00020 0.00000 -0.04831 -0.04831 0.00396 D20 2.73918 -0.00021 0.00000 -0.04626 -0.04603 2.69314 D21 -1.72791 -0.00048 0.00000 -0.06102 -0.06094 -1.78884 D22 -2.64633 -0.00023 0.00000 -0.04418 -0.04442 -2.69075 D23 0.04057 -0.00024 0.00000 -0.04213 -0.04213 -0.00157 D24 1.85667 -0.00051 0.00000 -0.05689 -0.05704 1.79963 D25 1.15704 -0.00014 0.00000 0.06083 0.06086 1.21790 D26 -0.96448 -0.00019 0.00000 0.05995 0.06002 -0.90446 D27 -3.11930 0.00000 0.00000 0.06138 0.06143 -3.05787 D28 -0.97598 -0.00003 0.00000 0.05897 0.05891 -0.91707 D29 -3.09749 -0.00008 0.00000 0.05809 0.05807 -3.03942 D30 1.03087 0.00011 0.00000 0.05952 0.05948 1.09035 D31 -2.98718 -0.00002 0.00000 0.05874 0.05874 -2.92845 D32 1.17449 -0.00007 0.00000 0.05786 0.05790 1.23238 D33 -0.98034 0.00012 0.00000 0.05929 0.05931 -0.92103 D34 1.05610 -0.00021 0.00000 -0.00918 -0.00942 1.04668 D35 -1.90166 -0.00019 0.00000 -0.01141 -0.01153 -1.91319 D36 -0.59338 -0.00042 0.00000 -0.01059 -0.01063 -0.60402 D37 2.73204 -0.00040 0.00000 -0.01282 -0.01274 2.71930 D38 2.96699 -0.00018 0.00000 -0.00894 -0.00912 2.95788 D39 0.00923 -0.00016 0.00000 -0.01117 -0.01122 -0.00199 D40 0.01173 -0.00010 0.00000 -0.01222 -0.01221 -0.00048 D41 2.97190 -0.00016 0.00000 -0.01037 -0.01047 2.96143 D42 -2.95227 -0.00007 0.00000 -0.00997 -0.00986 -2.96213 D43 0.00789 -0.00013 0.00000 -0.00812 -0.00812 -0.00023 Item Value Threshold Converged? Maximum Force 0.003527 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.115690 0.001800 NO RMS Displacement 0.032798 0.001200 NO Predicted change in Energy=-1.953422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343079 1.399576 0.589473 2 1 0 0.046372 0.960990 1.554999 3 6 0 -1.455588 0.661896 -0.250873 4 1 0 -2.029815 1.151694 0.549556 5 1 0 -1.304407 1.265781 -1.157470 6 6 0 -1.410790 -0.718695 -0.328539 7 1 0 -1.953321 -1.328611 0.409095 8 1 0 -1.225762 -1.207802 -1.296071 9 6 0 0.438666 -1.422162 0.420451 10 1 0 0.121509 -1.124735 1.431457 11 6 0 1.248362 0.759219 -0.241057 12 1 0 1.825753 1.345239 -0.974351 13 6 0 1.293707 -0.635459 -0.323270 14 1 0 1.903915 -1.094841 -1.117040 15 1 0 0.198445 2.486740 0.516663 16 1 0 0.369379 -2.499516 0.216701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101196 0.000000 3 C 2.117914 2.367808 0.000000 4 H 2.386141 2.314700 1.100148 0.000000 5 H 2.404979 3.045487 1.099751 1.858271 0.000000 6 C 2.899289 2.914169 1.383499 2.156988 2.153274 7 H 3.570574 3.248715 2.155322 2.485457 3.099369 8 H 3.579800 3.801393 2.154305 3.101623 2.478712 9 C 2.828412 2.668428 2.895198 3.568585 3.571159 10 H 2.670239 2.090731 2.917107 3.253932 3.801361 11 C 1.385415 2.170555 2.705720 3.394931 2.759176 12 H 2.155648 3.116321 3.428933 4.150321 3.136519 13 C 2.424492 2.762677 3.040887 3.873182 3.325778 14 H 3.401546 3.849247 3.888783 4.826872 3.983403 15 H 1.099157 1.851805 2.579728 2.597801 2.559693 16 H 3.916960 3.724309 3.680170 4.381582 4.343659 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 H 1.099809 1.857829 0.000000 9 C 2.115736 2.393842 2.400566 0.000000 10 H 2.368627 2.322005 3.043263 1.100538 0.000000 11 C 3.043513 3.877178 3.332194 2.419013 2.759780 12 H 3.892571 4.831646 3.991650 3.395290 3.846184 13 C 2.705782 3.400001 2.760732 1.379536 2.166219 14 H 3.427899 4.154757 3.136828 2.148948 3.110097 15 H 3.684945 4.381618 4.354769 3.917458 3.726328 16 H 2.576357 2.608250 2.549800 1.098639 1.851241 11 12 13 14 15 11 C 0.000000 12 H 1.102053 0.000000 13 C 1.397834 2.151777 0.000000 14 H 2.152820 2.445498 1.101571 0.000000 15 H 2.158888 2.484810 3.413680 4.290144 0.000000 16 H 3.406099 4.280395 2.149572 2.471190 4.998195 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 0.385817 1.415815 0.514177 2 1 0 0.089727 1.046539 1.508460 3 6 0 -1.450694 0.693705 -0.254812 4 1 0 -1.994580 1.250576 0.522625 5 1 0 -1.293339 1.236579 -1.198200 6 6 0 -1.455052 -0.689778 -0.249733 7 1 0 -2.006411 -1.234840 0.530878 8 1 0 -1.302757 -1.242096 -1.188525 9 6 0 0.380765 -1.412593 0.514239 10 1 0 0.090494 -1.044192 1.509832 11 6 0 1.254811 0.695171 -0.288880 12 1 0 1.840245 1.215414 -1.064208 13 6 0 1.250436 -0.702655 -0.287496 14 1 0 1.831440 -1.230066 -1.060627 15 1 0 0.277806 2.501142 0.378001 16 1 0 0.270881 -2.497048 0.376799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3716217 3.8679281 2.4592978 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 125.0351297857 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= 100.785308 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.442D-01 DiagD=T ESCF= 19.940727 Diff=-0.808D+02 RMSDP= 0.456D-01. It= 3 PL= 0.250D-01 DiagD=F ESCF= 5.996124 Diff=-0.139D+02 RMSDP= 0.419D-01. It= 4 PL= 0.654D-02 DiagD=F ESCF= -0.847117 Diff=-0.684D+01 RMSDP= 0.701D-02. It= 5 PL= 0.499D-02 DiagD=F ESCF= 3.111073 Diff= 0.396D+01 RMSDP= 0.327D-02. It= 6 PL= 0.173D-02 DiagD=F ESCF= 3.050488 Diff=-0.606D-01 RMSDP= 0.170D-02. It= 7 PL= 0.491D-03 DiagD=F ESCF= 3.037800 Diff=-0.127D-01 RMSDP= 0.547D-03. It= 8 PL= 0.183D-03 DiagD=F ESCF= 3.039900 Diff= 0.210D-02 RMSDP= 0.372D-03. It= 9 PL= 0.117D-03 DiagD=F ESCF= 3.039254 Diff=-0.646D-03 RMSDP= 0.678D-03. It= 10 PL= 0.758D-04 DiagD=F ESCF= 3.037804 Diff=-0.145D-02 RMSDP= 0.128D-03. It= 11 PL= 0.326D-04 DiagD=F ESCF= 3.038519 Diff= 0.715D-03 RMSDP= 0.698D-04. It= 12 PL= 0.190D-04 DiagD=F ESCF= 3.038495 Diff=-0.235D-04 RMSDP= 0.108D-03. It= 13 PL= 0.158D-04 DiagD=F ESCF= 3.038456 Diff=-0.396D-04 RMSDP= 0.271D-04. 4-point extrapolation. It= 14 PL= 0.643D-05 DiagD=F ESCF= 3.038470 Diff= 0.146D-04 RMSDP= 0.169D-04. It= 15 PL= 0.725D-05 DiagD=F ESCF= 3.038470 Diff=-0.160D-06 RMSDP= 0.664D-04. It= 16 PL= 0.292D-05 DiagD=F ESCF= 3.038456 Diff=-0.142D-04 RMSDP= 0.416D-05. It= 17 PL= 0.762D-05 DiagD=F ESCF= 3.038468 Diff= 0.118D-04 RMSDP= 0.649D-05. It= 18 PL= 0.249D-05 DiagD=F ESCF= 3.038468 Diff=-0.185D-06 RMSDP= 0.791D-05. It= 19 PL= 0.108D-05 DiagD=F ESCF= 3.038467 Diff=-0.218D-06 RMSDP= 0.267D-05. It= 20 PL= 0.722D-06 DiagD=F ESCF= 3.038467 Diff= 0.465D-07 RMSDP= 0.173D-05. 3-point extrapolation. It= 21 PL= 0.479D-06 DiagD=F ESCF= 3.038467 Diff=-0.141D-07 RMSDP= 0.382D-05. It= 22 PL= 0.183D-05 DiagD=F ESCF= 3.038467 Diff=-0.108D-07 RMSDP= 0.186D-05. It= 23 PL= 0.710D-06 DiagD=F ESCF= 3.038467 Diff= 0.208D-07 RMSDP= 0.163D-05. It= 24 PL= 0.438D-06 DiagD=F ESCF= 3.038467 Diff=-0.122D-07 RMSDP= 0.358D-05. It= 25 PL= 0.371D-06 DiagD=F ESCF= 3.038467 Diff=-0.381D-07 RMSDP= 0.448D-06. It= 26 PL= 0.207D-06 DiagD=F ESCF= 3.038467 Diff= 0.234D-07 RMSDP= 0.193D-06. It= 27 PL= 0.653D-07 DiagD=F ESCF= 3.038467 Diff=-0.183D-09 RMSDP= 0.211D-06. It= 28 PL= 0.359D-07 DiagD=F ESCF= 3.038467 Diff=-0.172D-09 RMSDP= 0.820D-07. Energy= 0.111663806376 NIter= 29. Dipole moment= -0.216499 0.002394 0.049901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001557000 -0.002397862 -0.002244869 2 1 0.000416704 0.000144012 -0.000164937 3 6 0.000460898 0.000662356 0.000107354 4 1 -0.000235178 -0.000202517 -0.000057886 5 1 0.000015731 0.000160724 0.000114446 6 6 0.000172810 -0.000393174 0.000139072 7 1 0.000184609 -0.000011949 0.000121210 8 1 -0.000045246 -0.000006033 0.000035116 9 6 -0.002283450 -0.001909767 0.001629979 10 1 -0.000076251 0.000059145 0.000263344 11 6 -0.001879879 0.001284195 0.001624324 12 1 -0.000116171 0.000087520 0.000460221 13 6 0.001572223 0.003256180 -0.001395178 14 1 0.000351460 0.000093755 -0.000119207 15 1 0.000237307 -0.000475128 -0.000440386 16 1 -0.000332567 -0.000351456 -0.000072602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256180 RMS 0.001020895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003755055 RMS 0.000613608 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 38 Eigenvalues --- -0.04381 0.00046 0.01527 0.01620 0.02134 Eigenvalues --- 0.02171 0.02266 0.03959 0.04301 0.04661 Eigenvalues --- 0.04900 0.05777 0.06623 0.06886 0.07137 Eigenvalues --- 0.07604 0.08081 0.08349 0.08438 0.09090 Eigenvalues --- 0.09353 0.09960 0.11146 0.15714 0.15855 Eigenvalues --- 0.19855 0.20008 0.20796 0.32634 0.32661 Eigenvalues --- 0.33606 0.33617 0.33627 0.33633 0.33673 Eigenvalues --- 0.33694 0.33842 0.33845 0.36204 0.38456 Eigenvalues --- 0.39641 0.559441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01090 0.50218 -0.04508 -0.00612 -0.00263 R6 R7 R8 R9 R10 1 -0.00708 -0.09659 -0.00539 -0.00580 0.53597 R11 R12 R13 R14 R15 1 -0.01235 -0.06046 -0.00684 0.00225 0.02004 R16 A1 A2 A3 A4 1 0.00170 -0.15099 0.03342 0.01964 0.03249 A5 A6 A7 A8 A9 1 -0.02100 0.00033 0.02186 -0.14772 -0.01891 A10 A11 A12 A13 A14 1 -0.01162 0.00841 0.06265 0.04615 0.03067 A15 A16 A17 A18 A19 1 -0.04306 -0.01407 -0.15059 0.04399 -0.11561 A20 A21 A22 A23 A24 1 0.02553 -0.05962 0.03783 0.01828 0.00289 A25 A26 A27 A28 A29 1 -0.00239 0.01994 -0.02261 0.00616 0.00373 A30 D1 D2 D3 D4 1 -0.01641 -0.06410 -0.07652 -0.07833 -0.05394 D5 D6 D7 D8 D9 1 -0.06636 -0.06817 -0.04887 -0.06129 -0.06309 D10 D11 D12 D13 D14 1 -0.20205 -0.16718 -0.04980 -0.01493 -0.04628 D15 D16 D17 D18 D19 1 -0.01141 -0.13830 0.01519 0.05706 -0.15730 D20 D21 D22 D23 D24 1 -0.00381 0.03806 -0.30531 -0.15183 -0.10996 D25 D26 D27 D28 D29 1 -0.01451 -0.03402 -0.02638 0.01088 -0.00863 D30 D31 D32 D33 D34 1 -0.00099 0.02757 0.00805 0.01569 0.00521 D35 D36 D37 D38 D39 1 0.04885 0.11879 0.16243 -0.04900 -0.00536 D40 D41 D42 D43 1 0.02186 -0.01928 0.05428 0.01314 RFO step: Lambda0=5.396521962D-06 Lambda=-1.64509756D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.03216750 RMS(Int)= 0.00055186 Iteration 2 RMS(Cart)= 0.00067768 RMS(Int)= 0.00016530 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08096 -0.00031 0.00000 -0.00138 -0.00138 2.07957 R2 4.00228 -0.00030 0.00000 -0.00180 -0.00182 4.00046 R3 2.61806 -0.00376 0.00000 -0.01688 -0.01678 2.60128 R4 2.07711 -0.00047 0.00000 -0.00219 -0.00219 2.07492 R5 2.07898 -0.00001 0.00000 0.00017 0.00017 2.07915 R6 2.07823 0.00000 0.00000 0.00012 0.00012 2.07835 R7 2.61443 0.00020 0.00000 -0.00139 -0.00148 2.61296 R8 2.07908 0.00000 0.00000 -0.00011 -0.00011 2.07897 R9 2.07834 -0.00004 0.00000 -0.00035 -0.00035 2.07798 R10 3.99816 -0.00057 0.00000 0.01335 0.01331 4.01147 R11 2.07971 0.00028 0.00000 0.00092 0.00092 2.08063 R12 2.60694 0.00346 0.00000 0.01385 0.01385 2.62079 R13 2.07613 0.00038 0.00000 0.00188 0.00188 2.07801 R14 2.08258 -0.00032 0.00000 -0.00148 -0.00148 2.08109 R15 2.64152 -0.00099 0.00000 -0.00181 -0.00173 2.63980 R16 2.08167 0.00024 0.00000 0.00139 0.00139 2.08306 A1 1.55114 -0.00017 0.00000 0.00626 0.00627 1.55741 A2 2.11483 0.00014 0.00000 -0.00053 -0.00050 2.11433 A3 2.00046 0.00025 0.00000 0.00345 0.00344 2.00390 A4 1.72752 0.00098 0.00000 -0.00118 -0.00152 1.72600 A5 1.77876 -0.00035 0.00000 -0.00234 -0.00210 1.77666 A6 2.09838 -0.00057 0.00000 -0.00375 -0.00373 2.09465 A7 1.57032 0.00055 0.00000 -0.00536 -0.00502 1.56530 A8 1.58988 -0.00032 0.00000 0.00919 0.00945 1.59934 A9 1.92021 -0.00019 0.00000 -0.00529 -0.00604 1.91417 A10 2.01204 -0.00001 0.00000 -0.00047 -0.00049 2.01155 A11 2.09673 -0.00035 0.00000 -0.00048 -0.00048 2.09625 A12 2.09120 0.00035 0.00000 0.00165 0.00175 2.09294 A13 2.09393 0.00024 0.00000 -0.00137 -0.00130 2.09263 A14 2.09280 -0.00018 0.00000 0.00411 0.00413 2.09693 A15 1.91795 -0.00021 0.00000 0.00308 0.00231 1.92027 A16 2.01113 -0.00001 0.00000 0.00129 0.00123 2.01236 A17 1.58018 -0.00031 0.00000 0.00054 0.00081 1.58099 A18 1.58730 0.00039 0.00000 -0.01322 -0.01284 1.57446 A19 1.55423 0.00011 0.00000 -0.00980 -0.00979 1.54444 A20 1.73284 -0.00027 0.00000 0.00722 0.00686 1.73970 A21 1.77753 -0.00010 0.00000 -0.00608 -0.00583 1.77170 A22 2.11736 -0.00027 0.00000 0.00116 0.00115 2.11851 A23 2.00118 -0.00007 0.00000 0.00043 0.00036 2.00153 A24 2.09246 0.00042 0.00000 0.00157 0.00166 2.09412 A25 2.08916 -0.00028 0.00000 -0.00045 -0.00042 2.08874 A26 2.11487 0.00003 0.00000 -0.00374 -0.00379 2.11107 A27 2.06510 0.00026 0.00000 0.00435 0.00436 2.06946 A28 2.11433 -0.00022 0.00000 0.00311 0.00295 2.11729 A29 2.08747 0.00035 0.00000 0.00118 0.00127 2.08874 A30 2.06739 -0.00013 0.00000 -0.00406 -0.00400 2.06339 D1 0.92558 0.00004 0.00000 0.05560 0.05564 0.98123 D2 2.93770 0.00003 0.00000 0.05510 0.05510 2.99280 D3 -1.20870 0.00022 0.00000 0.05965 0.05964 -1.14905 D4 3.04442 0.00022 0.00000 0.05606 0.05611 3.10053 D5 -1.22666 0.00022 0.00000 0.05556 0.05557 -1.17109 D6 0.91014 0.00040 0.00000 0.06011 0.06011 0.97025 D7 -1.08050 -0.00015 0.00000 0.05084 0.05088 -1.02962 D8 0.93161 -0.00016 0.00000 0.05034 0.05034 0.98196 D9 3.06841 0.00003 0.00000 0.05489 0.05488 3.12329 D10 -2.72587 0.00045 0.00000 -0.00018 -0.00025 -2.72612 D11 0.59811 0.00036 0.00000 -0.00171 -0.00165 0.59645 D12 1.91412 0.00002 0.00000 -0.00677 -0.00665 1.90747 D13 -1.04509 -0.00007 0.00000 -0.00830 -0.00805 -1.05314 D14 0.00278 0.00000 0.00000 -0.00174 -0.00169 0.00108 D15 -2.95644 -0.00009 0.00000 -0.00326 -0.00310 -2.95953 D16 1.78727 0.00024 0.00000 -0.06281 -0.06285 1.72442 D17 -1.80673 0.00038 0.00000 -0.05239 -0.05223 -1.85897 D18 -0.00553 0.00064 0.00000 -0.06488 -0.06477 -0.07030 D19 0.00396 -0.00016 0.00000 -0.05227 -0.05227 -0.04831 D20 2.69314 -0.00002 0.00000 -0.04184 -0.04165 2.65149 D21 -1.78884 0.00025 0.00000 -0.05433 -0.05419 -1.84303 D22 -2.69075 -0.00011 0.00000 -0.05395 -0.05414 -2.74488 D23 -0.00157 0.00003 0.00000 -0.04353 -0.04352 -0.04508 D24 1.79963 0.00029 0.00000 -0.05602 -0.05605 1.74358 D25 1.21790 0.00014 0.00000 0.06200 0.06198 1.27988 D26 -0.90446 0.00041 0.00000 0.06201 0.06207 -0.84239 D27 -3.05787 0.00008 0.00000 0.05976 0.05979 -2.99808 D28 -0.91707 0.00005 0.00000 0.06252 0.06249 -0.85458 D29 -3.03942 0.00033 0.00000 0.06253 0.06257 -2.97685 D30 1.09035 0.00000 0.00000 0.06028 0.06030 1.15065 D31 -2.92845 0.00006 0.00000 0.06145 0.06144 -2.86701 D32 1.23238 0.00034 0.00000 0.06147 0.06153 1.29391 D33 -0.92103 0.00001 0.00000 0.05922 0.05925 -0.86178 D34 1.04668 -0.00002 0.00000 -0.01038 -0.01064 1.03604 D35 -1.91319 -0.00003 0.00000 -0.01150 -0.01165 -1.92484 D36 -0.60402 0.00007 0.00000 -0.00347 -0.00352 -0.60753 D37 2.71930 0.00006 0.00000 -0.00459 -0.00452 2.71478 D38 2.95788 -0.00016 0.00000 -0.01234 -0.01250 2.94537 D39 -0.00199 -0.00017 0.00000 -0.01347 -0.01351 -0.01550 D40 -0.00048 0.00004 0.00000 -0.00732 -0.00733 -0.00781 D41 2.96143 0.00010 0.00000 -0.00569 -0.00582 2.95561 D42 -2.96213 0.00001 0.00000 -0.00836 -0.00824 -2.97038 D43 -0.00023 0.00007 0.00000 -0.00672 -0.00673 -0.00696 Item Value Threshold Converged? Maximum Force 0.003755 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.116003 0.001800 NO RMS Displacement 0.032158 0.001200 NO Predicted change in Energy=-8.678229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339263 1.388577 0.598234 2 1 0 0.039355 0.933221 1.554124 3 6 0 -1.447960 0.664134 -0.274977 4 1 0 -2.030623 1.189347 0.496500 5 1 0 -1.266689 1.236177 -1.196660 6 6 0 -1.424292 -0.718048 -0.305272 7 1 0 -1.951842 -1.292689 0.470481 8 1 0 -1.266829 -1.246940 -1.256402 9 6 0 0.444346 -1.428809 0.408313 10 1 0 0.129003 -1.149839 1.425655 11 6 0 1.247247 0.770031 -0.231114 12 1 0 1.825331 1.370402 -0.950949 13 6 0 1.297775 -0.622480 -0.329849 14 1 0 1.910972 -1.066361 -1.131124 15 1 0 0.193297 2.475248 0.539583 16 1 0 0.371149 -2.502658 0.183179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100464 0.000000 3 C 2.116950 2.372788 0.000000 4 H 2.380421 2.338585 1.100237 0.000000 5 H 2.413287 3.060123 1.099815 1.858112 0.000000 6 C 2.892113 2.885534 1.382717 2.156069 2.153696 7 H 3.529117 3.177078 2.153778 2.483422 3.105472 8 H 3.600716 3.789232 2.155971 3.097022 2.483836 9 C 2.825734 2.656330 2.903122 3.603885 3.550455 10 H 2.678132 2.088942 2.944394 3.316490 3.810192 11 C 1.376536 2.161645 2.697643 3.383737 2.733029 12 H 2.146787 3.107447 3.416165 4.122653 3.104671 13 C 2.413386 2.748305 3.032729 3.878634 3.283663 14 H 3.389346 3.835601 3.874277 4.824267 3.924730 15 H 1.097999 1.852253 2.576308 2.569284 2.584840 16 H 3.913437 3.714141 3.680711 4.415606 4.308753 6 7 8 9 10 6 C 0.000000 7 H 1.100143 0.000000 8 H 1.099622 1.858348 0.000000 9 C 2.122779 2.400856 2.394257 0.000000 10 H 2.365434 2.294053 3.025096 1.101023 0.000000 11 C 3.058921 3.870558 3.382302 2.426605 2.771508 12 H 3.916448 4.835240 4.062663 3.404452 3.857122 13 C 2.723854 3.413168 2.797435 1.386863 2.173921 14 H 3.453597 4.187803 3.185392 2.156902 3.117612 15 H 3.677977 4.336329 4.383174 3.914323 3.732361 16 H 2.578182 2.634930 2.516384 1.099634 1.852701 11 12 13 14 15 11 C 0.000000 12 H 1.101267 0.000000 13 C 1.396921 2.153058 0.000000 14 H 2.150090 2.444916 1.102308 0.000000 15 H 2.147685 2.471013 3.401720 4.276058 0.000000 16 H 3.413162 4.289695 2.157986 2.482215 4.993817 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 -0.431304 -1.388718 0.527526 2 1 0 -0.117792 -1.010458 1.512234 3 6 0 1.417867 -0.744632 -0.276958 4 1 0 1.948175 -1.352536 0.471205 5 1 0 1.213895 -1.249439 -1.232551 6 6 0 1.491496 0.635252 -0.227919 7 1 0 2.043690 1.126342 0.587082 8 1 0 1.388816 1.226826 -1.149150 9 6 0 -0.335571 1.435247 0.498733 10 1 0 -0.059151 1.077639 1.502705 11 6 0 -1.278495 -0.661539 -0.277663 12 1 0 -1.883911 -1.177828 -1.039047 13 6 0 -1.229683 0.734398 -0.296731 14 1 0 -1.795589 1.265152 -1.079760 15 1 0 -0.360659 -2.477954 0.408462 16 1 0 -0.183339 2.512201 0.336896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797332 3.8581486 2.4569191 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 125.0313920333 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= 100.729737 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.446D-01 DiagD=T ESCF= 19.919221 Diff=-0.808D+02 RMSDP= 0.455D-01. It= 3 PL= 0.249D-01 DiagD=F ESCF= 6.000194 Diff=-0.139D+02 RMSDP= 0.420D-01. It= 4 PL= 0.644D-02 DiagD=F ESCF= -0.868691 Diff=-0.687D+01 RMSDP= 0.705D-02. It= 5 PL= 0.486D-02 DiagD=F ESCF= 3.115849 Diff= 0.398D+01 RMSDP= 0.329D-02. It= 6 PL= 0.171D-02 DiagD=F ESCF= 3.054434 Diff=-0.614D-01 RMSDP= 0.172D-02. It= 7 PL= 0.490D-03 DiagD=F ESCF= 3.041418 Diff=-0.130D-01 RMSDP= 0.555D-03. It= 8 PL= 0.178D-03 DiagD=F ESCF= 3.043582 Diff= 0.216D-02 RMSDP= 0.377D-03. It= 9 PL= 0.115D-03 DiagD=F ESCF= 3.042919 Diff=-0.663D-03 RMSDP= 0.686D-03. It= 10 PL= 0.729D-04 DiagD=F ESCF= 3.041433 Diff=-0.149D-02 RMSDP= 0.130D-03. It= 11 PL= 0.312D-04 DiagD=F ESCF= 3.042166 Diff= 0.733D-03 RMSDP= 0.703D-04. It= 12 PL= 0.180D-04 DiagD=F ESCF= 3.042142 Diff=-0.238D-04 RMSDP= 0.109D-03. It= 13 PL= 0.149D-04 DiagD=F ESCF= 3.042102 Diff=-0.402D-04 RMSDP= 0.271D-04. 4-point extrapolation. It= 14 PL= 0.628D-05 DiagD=F ESCF= 3.042117 Diff= 0.150D-04 RMSDP= 0.169D-04. It= 15 PL= 0.713D-05 DiagD=F ESCF= 3.042117 Diff=-0.106D-06 RMSDP= 0.668D-04. It= 16 PL= 0.313D-05 DiagD=F ESCF= 3.042103 Diff=-0.144D-04 RMSDP= 0.428D-05. It= 17 PL= 0.735D-05 DiagD=F ESCF= 3.042115 Diff= 0.119D-04 RMSDP= 0.661D-05. It= 18 PL= 0.234D-05 DiagD=F ESCF= 3.042114 Diff=-0.192D-06 RMSDP= 0.812D-05. It= 19 PL= 0.111D-05 DiagD=F ESCF= 3.042114 Diff=-0.229D-06 RMSDP= 0.272D-05. It= 20 PL= 0.672D-06 DiagD=F ESCF= 3.042114 Diff= 0.504D-07 RMSDP= 0.175D-05. 3-point extrapolation. It= 21 PL= 0.472D-06 DiagD=F ESCF= 3.042114 Diff=-0.144D-07 RMSDP= 0.386D-05. It= 22 PL= 0.181D-05 DiagD=F ESCF= 3.042114 Diff=-0.111D-07 RMSDP= 0.189D-05. It= 23 PL= 0.669D-06 DiagD=F ESCF= 3.042114 Diff= 0.214D-07 RMSDP= 0.165D-05. It= 24 PL= 0.437D-06 DiagD=F ESCF= 3.042114 Diff=-0.125D-07 RMSDP= 0.363D-05. It= 25 PL= 0.354D-06 DiagD=F ESCF= 3.042114 Diff=-0.391D-07 RMSDP= 0.449D-06. It= 26 PL= 0.223D-06 DiagD=F ESCF= 3.042114 Diff= 0.241D-07 RMSDP= 0.191D-06. It= 27 PL= 0.605D-07 DiagD=F ESCF= 3.042114 Diff=-0.186D-09 RMSDP= 0.209D-06. It= 28 PL= 0.401D-07 DiagD=F ESCF= 3.042114 Diff=-0.171D-09 RMSDP= 0.806D-07. Energy= 0.111797829736 NIter= 29. Dipole moment= 0.215065 -0.012465 0.049515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003404447 0.003177458 0.003755936 2 1 -0.000516634 0.000176604 0.000452451 3 6 -0.000609010 -0.000022123 0.000039703 4 1 0.000230750 -0.000058579 0.000233436 5 1 -0.000271432 0.000022260 0.000077879 6 6 0.000263943 0.000062452 -0.000186435 7 1 -0.000295426 -0.000067263 -0.000238856 8 1 0.000320228 0.000115382 0.000067612 9 6 0.003303585 0.003239444 -0.003185694 10 1 0.000522638 0.000155082 -0.000401674 11 6 0.003227099 -0.002930851 -0.002959978 12 1 0.000488267 -0.000041211 -0.000436308 13 6 -0.002809520 -0.005031086 0.002174291 14 1 -0.000338766 -0.000282955 0.000504143 15 1 -0.000434449 0.000770562 0.000067104 16 1 0.000323174 0.000714823 0.000036391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031086 RMS 0.001690874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006523698 RMS 0.001042791 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 39 Eigenvalues --- -0.04373 -0.00106 0.01524 0.01622 0.02133 Eigenvalues --- 0.02168 0.02265 0.03938 0.04286 0.04659 Eigenvalues --- 0.04916 0.05780 0.06638 0.06884 0.07129 Eigenvalues --- 0.07613 0.08082 0.08334 0.08470 0.09110 Eigenvalues --- 0.09339 0.09965 0.11124 0.15722 0.15857 Eigenvalues --- 0.19840 0.20016 0.20830 0.32634 0.32661 Eigenvalues --- 0.33606 0.33617 0.33627 0.33634 0.33673 Eigenvalues --- 0.33695 0.33842 0.33845 0.36231 0.38945 Eigenvalues --- 0.39678 0.559601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01074 0.50113 -0.04269 -0.00587 -0.00260 R6 R7 R8 R9 R10 1 -0.00708 -0.09625 -0.00541 -0.00585 0.53706 R11 R12 R13 R14 R15 1 -0.01251 -0.06272 -0.00705 0.00240 0.02024 R16 A1 A2 A3 A4 1 0.00160 -0.15108 0.03456 0.01983 0.03259 A5 A6 A7 A8 A9 1 -0.02137 -0.00039 0.02214 -0.14908 -0.01735 A10 A11 A12 A13 A14 1 -0.01164 0.00779 0.06287 0.04596 0.03007 A15 A16 A17 A18 A19 1 -0.04144 -0.01466 -0.15245 0.04381 -0.11596 A20 A21 A22 A23 A24 1 0.02579 -0.06007 0.03684 0.01784 0.00320 A25 A26 A27 A28 A29 1 -0.00293 0.02148 -0.02357 0.00567 0.00375 A30 D1 D2 D3 D4 1 -0.01583 -0.06000 -0.07211 -0.07394 -0.04878 D5 D6 D7 D8 D9 1 -0.06088 -0.06271 -0.04463 -0.05673 -0.05857 D10 D11 D12 D13 D14 1 -0.20186 -0.16709 -0.04988 -0.01512 -0.04556 D15 D16 D17 D18 D19 1 -0.01080 -0.14056 0.01375 0.05607 -0.16053 D20 D21 D22 D23 D24 1 -0.00622 0.03610 -0.30837 -0.15405 -0.11173 D25 D26 D27 D28 D29 1 -0.01064 -0.02868 -0.02094 0.01594 -0.00209 D30 D31 D32 D33 D34 1 0.00564 0.03139 0.01335 0.02108 0.00493 D35 D36 D37 D38 D39 1 0.04826 0.11900 0.16234 -0.04960 -0.00627 D40 D41 D42 D43 1 0.02169 -0.01910 0.05405 0.01325 RFO step: Lambda0=1.273078527D-06 Lambda=-1.06045119D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.03292048 RMS(Int)= 0.00058212 Iteration 2 RMS(Cart)= 0.00072884 RMS(Int)= 0.00019805 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07957 0.00046 0.00000 0.00083 0.00083 2.08040 R2 4.00046 0.00002 0.00000 -0.00954 -0.00959 3.99086 R3 2.60128 0.00652 0.00000 0.01047 0.01056 2.61183 R4 2.07492 0.00082 0.00000 0.00135 0.00135 2.07627 R5 2.07915 0.00001 0.00000 0.00024 0.00024 2.07939 R6 2.07835 -0.00010 0.00000 -0.00003 -0.00003 2.07832 R7 2.61296 0.00012 0.00000 -0.00017 -0.00033 2.61263 R8 2.07897 0.00001 0.00000 -0.00014 -0.00014 2.07883 R9 2.07798 -0.00007 0.00000 -0.00053 -0.00053 2.07745 R10 4.01147 0.00048 0.00000 0.01218 0.01212 4.02359 R11 2.08063 -0.00048 0.00000 -0.00113 -0.00113 2.07950 R12 2.62079 -0.00607 0.00000 -0.01028 -0.01020 2.61059 R13 2.07801 -0.00073 0.00000 -0.00125 -0.00125 2.07676 R14 2.08109 0.00052 0.00000 0.00076 0.00076 2.08186 R15 2.63980 0.00103 0.00000 0.00103 0.00119 2.64099 R16 2.08306 -0.00044 0.00000 -0.00056 -0.00056 2.08250 A1 1.55741 0.00026 0.00000 0.00599 0.00601 1.56342 A2 2.11433 -0.00027 0.00000 -0.00158 -0.00160 2.11274 A3 2.00390 -0.00031 0.00000 -0.00107 -0.00109 2.00280 A4 1.72600 -0.00104 0.00000 -0.00812 -0.00847 1.71753 A5 1.77666 0.00019 0.00000 -0.00032 -0.00007 1.77659 A6 2.09465 0.00080 0.00000 0.00369 0.00376 2.09841 A7 1.56530 -0.00050 0.00000 -0.00878 -0.00837 1.55693 A8 1.59934 0.00073 0.00000 0.01686 0.01724 1.61658 A9 1.91417 -0.00032 0.00000 -0.00676 -0.00770 1.90647 A10 2.01155 -0.00001 0.00000 -0.00057 -0.00058 2.01097 A11 2.09625 0.00050 0.00000 0.00283 0.00287 2.09912 A12 2.09294 -0.00044 0.00000 -0.00267 -0.00260 2.09034 A13 2.09263 -0.00046 0.00000 -0.00272 -0.00266 2.08998 A14 2.09693 0.00037 0.00000 0.00331 0.00333 2.10026 A15 1.92027 0.00054 0.00000 0.00481 0.00384 1.92410 A16 2.01236 0.00003 0.00000 0.00068 0.00069 2.01305 A17 1.58099 0.00045 0.00000 0.00961 0.00999 1.59098 A18 1.57446 -0.00087 0.00000 -0.01770 -0.01726 1.55720 A19 1.54444 -0.00030 0.00000 -0.00482 -0.00477 1.53967 A20 1.73970 0.00088 0.00000 0.00879 0.00837 1.74808 A21 1.77170 -0.00003 0.00000 -0.00205 -0.00178 1.76992 A22 2.11851 0.00026 0.00000 0.00094 0.00092 2.11943 A23 2.00153 0.00026 0.00000 0.00169 0.00166 2.00320 A24 2.09412 -0.00072 0.00000 -0.00347 -0.00338 2.09074 A25 2.08874 0.00044 0.00000 0.00042 0.00048 2.08922 A26 2.11107 -0.00012 0.00000 0.00106 0.00094 2.11201 A27 2.06946 -0.00033 0.00000 -0.00164 -0.00160 2.06786 A28 2.11729 0.00017 0.00000 0.00159 0.00146 2.11874 A29 2.08874 -0.00056 0.00000 -0.00234 -0.00228 2.08646 A30 2.06339 0.00039 0.00000 0.00118 0.00123 2.06462 D1 0.98123 -0.00029 0.00000 0.05531 0.05537 1.03660 D2 2.99280 -0.00031 0.00000 0.05461 0.05461 3.04740 D3 -1.14905 -0.00055 0.00000 0.05738 0.05732 -1.09173 D4 3.10053 -0.00060 0.00000 0.05411 0.05410 -3.12856 D5 -1.17109 -0.00062 0.00000 0.05340 0.05333 -1.11775 D6 0.97025 -0.00086 0.00000 0.05618 0.05605 1.02630 D7 -1.02962 -0.00004 0.00000 0.05509 0.05514 -0.97448 D8 0.98196 -0.00006 0.00000 0.05439 0.05437 1.03633 D9 3.12329 -0.00031 0.00000 0.05716 0.05709 -3.10280 D10 -2.72612 -0.00037 0.00000 -0.00382 -0.00388 -2.73000 D11 0.59645 -0.00029 0.00000 -0.00260 -0.00256 0.59389 D12 1.90747 0.00002 0.00000 -0.00557 -0.00545 1.90202 D13 -1.05314 0.00010 0.00000 -0.00436 -0.00413 -1.05727 D14 0.00108 0.00018 0.00000 -0.00113 -0.00108 0.00000 D15 -2.95953 0.00026 0.00000 0.00008 0.00024 -2.95929 D16 1.72442 -0.00035 0.00000 -0.05894 -0.05903 1.66538 D17 -1.85897 -0.00051 0.00000 -0.05550 -0.05535 -1.91432 D18 -0.07030 -0.00106 0.00000 -0.07291 -0.07286 -0.14316 D19 -0.04831 0.00025 0.00000 -0.04482 -0.04482 -0.09313 D20 2.65149 0.00009 0.00000 -0.04138 -0.04114 2.61035 D21 -1.84303 -0.00046 0.00000 -0.05878 -0.05865 -1.90168 D22 -2.74488 0.00013 0.00000 -0.04364 -0.04388 -2.78876 D23 -0.04508 -0.00003 0.00000 -0.04020 -0.04019 -0.08528 D24 1.74358 -0.00058 0.00000 -0.05760 -0.05770 1.68588 D25 1.27988 -0.00044 0.00000 0.06295 0.06298 1.34286 D26 -0.84239 -0.00072 0.00000 0.06224 0.06232 -0.78007 D27 -2.99808 -0.00024 0.00000 0.06352 0.06356 -2.93452 D28 -0.85458 -0.00027 0.00000 0.06055 0.06049 -0.79408 D29 -2.97685 -0.00055 0.00000 0.05983 0.05983 -2.91701 D30 1.15065 -0.00007 0.00000 0.06112 0.06108 1.21172 D31 -2.86701 -0.00029 0.00000 0.06001 0.06004 -2.80697 D32 1.29391 -0.00057 0.00000 0.05929 0.05938 1.35329 D33 -0.86178 -0.00009 0.00000 0.06058 0.06062 -0.80116 D34 1.03604 -0.00014 0.00000 -0.01109 -0.01132 1.02472 D35 -1.92484 -0.00019 0.00000 -0.01399 -0.01411 -1.93895 D36 -0.60753 -0.00039 0.00000 -0.01103 -0.01107 -0.61860 D37 2.71478 -0.00043 0.00000 -0.01394 -0.01386 2.70092 D38 2.94537 0.00014 0.00000 -0.00901 -0.00917 2.93620 D39 -0.01550 0.00009 0.00000 -0.01191 -0.01196 -0.02746 D40 -0.00781 -0.00013 0.00000 -0.01203 -0.01202 -0.01983 D41 2.95561 -0.00018 0.00000 -0.00952 -0.00961 2.94599 D42 -2.97038 -0.00013 0.00000 -0.01103 -0.01092 -2.98130 D43 -0.00696 -0.00018 0.00000 -0.00852 -0.00852 -0.01548 Item Value Threshold Converged? Maximum Force 0.006524 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.111553 0.001800 NO RMS Displacement 0.032919 0.001200 NO Predicted change in Energy=-4.926271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327092 1.383561 0.612716 2 1 0 0.019479 0.913255 1.559379 3 6 0 -1.438919 0.668487 -0.298266 4 1 0 -2.029469 1.230831 0.440532 5 1 0 -1.231255 1.202744 -1.236887 6 6 0 -1.433397 -0.713919 -0.279612 7 1 0 -1.950193 -1.250938 0.529512 8 1 0 -1.302218 -1.281280 -1.212053 9 6 0 0.455042 -1.434115 0.390144 10 1 0 0.150935 -1.176425 1.415838 11 6 0 1.245617 0.773787 -0.220800 12 1 0 1.828190 1.383280 -0.929888 13 6 0 1.299140 -0.617844 -0.337620 14 1 0 1.911268 -1.051088 -1.145102 15 1 0 0.177504 2.471184 0.569466 16 1 0 0.380687 -2.502207 0.142363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100902 0.000000 3 C 2.111875 2.374380 0.000000 4 H 2.367774 2.356027 1.100365 0.000000 5 H 2.425319 3.076888 1.099801 1.857866 0.000000 6 C 2.880104 2.853145 1.382544 2.157768 2.151937 7 H 3.483323 3.102251 2.151932 2.484628 3.107666 8 H 3.617432 3.774083 2.157611 3.093644 2.485161 9 C 2.829348 2.658378 2.912376 3.643799 3.527584 10 H 2.688785 2.098725 2.978169 3.391204 3.822020 11 C 1.382122 2.166080 2.687717 3.372305 2.711334 12 H 2.152422 3.112685 3.403509 4.096685 3.080105 13 C 2.419430 2.753253 3.025420 3.886227 3.244398 14 H 3.395152 3.840798 3.859770 4.821908 3.868286 15 H 1.098713 1.852577 2.572061 2.534922 2.618484 16 H 3.914498 3.715345 3.682176 4.453462 4.269349 6 7 8 9 10 6 C 0.000000 7 H 1.100068 0.000000 8 H 1.099341 1.858451 0.000000 9 C 2.129192 2.416223 2.382930 0.000000 10 H 2.366130 2.281636 3.004740 1.100425 0.000000 11 C 3.064938 3.856901 3.420138 2.423447 2.771325 12 H 3.931800 4.831680 4.120552 3.400844 3.855866 13 C 2.734841 3.422118 2.823445 1.381463 2.169102 14 H 3.471244 4.213686 3.222415 2.150415 3.110128 15 H 3.668899 4.287526 4.409578 3.919254 3.744610 16 H 2.582041 2.673679 2.481385 1.098974 1.852626 11 12 13 14 15 11 C 0.000000 12 H 1.101670 0.000000 13 C 1.397551 2.152945 0.000000 14 H 2.151185 2.445275 1.102011 0.000000 15 H 2.155584 2.481202 3.409247 4.283933 0.000000 16 H 3.407657 4.282755 2.150526 2.471030 4.995830 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 -0.360356 -1.402315 0.539320 2 1 0 -0.053885 -0.998346 1.516493 3 6 0 1.438618 -0.685851 -0.303524 4 1 0 2.001898 -1.308101 0.408039 5 1 0 1.230121 -1.157011 -1.275172 6 6 0 1.471790 0.692568 -0.202100 7 1 0 1.991287 1.165219 0.644584 8 1 0 1.370701 1.318015 -1.100514 9 6 0 -0.405459 1.426140 0.484390 10 1 0 -0.124204 1.099108 1.496754 11 6 0 -1.248681 -0.717574 -0.268313 12 1 0 -1.837470 -1.266586 -1.020371 13 6 0 -1.261187 0.679511 -0.302193 14 1 0 -1.848640 1.177662 -1.090338 15 1 0 -0.240855 -2.489317 0.432940 16 1 0 -0.297303 2.504480 0.302103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769182 3.8585283 2.4562307 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 125.0172311307 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= 8.849853 Diff= 0.451D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.446892 Diff=-0.540D+01 RMSDP= 0.591D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.082076 Diff=-0.365D+00 RMSDP= 0.253D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.034405 Diff=-0.477D-01 RMSDP= 0.286D-03. It= 5 PL= 0.567D-03 DiagD=F ESCF= 3.046680 Diff= 0.123D-01 RMSDP= 0.153D-03. It= 6 PL= 0.250D-03 DiagD=F ESCF= 3.046539 Diff=-0.142D-03 RMSDP= 0.170D-03. It= 7 PL= 0.656D-04 DiagD=F ESCF= 3.046422 Diff=-0.116D-03 RMSDP= 0.442D-04. It= 8 PL= 0.377D-04 DiagD=F ESCF= 3.046456 Diff= 0.337D-04 RMSDP= 0.334D-04. 3-point extrapolation. It= 9 PL= 0.229D-04 DiagD=F ESCF= 3.046450 Diff=-0.550D-05 RMSDP= 0.654D-04. It= 10 PL= 0.758D-04 DiagD=F ESCF= 3.046445 Diff=-0.500D-05 RMSDP= 0.419D-04. It= 11 PL= 0.280D-04 DiagD=F ESCF= 3.046455 Diff= 0.917D-05 RMSDP= 0.315D-04. It= 12 PL= 0.179D-04 DiagD=F ESCF= 3.046450 Diff=-0.492D-05 RMSDP= 0.677D-04. 3-point extrapolation. It= 13 PL= 0.277D-05 DiagD=F ESCF= 3.046435 Diff=-0.143D-04 RMSDP= 0.739D-05. It= 14 PL= 0.224D-05 DiagD=F ESCF= 3.046444 Diff= 0.904D-05 RMSDP= 0.541D-05. It= 15 PL= 0.153D-05 DiagD=F ESCF= 3.046443 Diff=-0.115D-05 RMSDP= 0.116D-04. It= 16 PL= 0.681D-06 DiagD=F ESCF= 3.046443 Diff=-0.421D-06 RMSDP= 0.127D-05. 4-point extrapolation. It= 17 PL= 0.450D-06 DiagD=F ESCF= 3.046443 Diff= 0.238D-06 RMSDP= 0.970D-06. It= 18 PL= 0.418D-06 DiagD=F ESCF= 3.046443 Diff= 0.144D-07 RMSDP= 0.666D-06. It= 19 PL= 0.198D-06 DiagD=F ESCF= 3.046443 Diff=-0.223D-07 RMSDP= 0.505D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.046443 Diff=-0.126D-08 RMSDP= 0.382D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.046443 Diff=-0.722D-09 RMSDP= 0.994D-06. It= 22 PL= 0.477D-06 DiagD=F ESCF= 3.046443 Diff=-0.312D-09 RMSDP= 0.441D-06. It= 23 PL= 0.135D-06 DiagD=F ESCF= 3.046443 Diff= 0.633D-09 RMSDP= 0.333D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.046443 Diff=-0.556D-09 RMSDP= 0.835D-06. It= 25 PL= 0.468D-07 DiagD=F ESCF= 3.046443 Diff=-0.206D-08 RMSDP= 0.515D-07. Energy= 0.111956916046 NIter= 26. Dipole moment= 0.216161 -0.012461 0.048400 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403646 -0.000069799 -0.000206767 2 1 -0.000241617 0.000222221 0.000067891 3 6 -0.000456692 0.000000364 0.000276470 4 1 0.000286523 -0.000222665 0.000390406 5 1 -0.000445619 0.000213303 0.000023883 6 6 0.000051911 0.000003156 -0.000218553 7 1 -0.000365755 -0.000230543 -0.000392240 8 1 0.000484448 0.000219529 -0.000103088 9 6 0.000099490 -0.000034461 0.000073511 10 1 0.000009411 0.000294976 -0.000044979 11 6 -0.000030019 0.000016748 0.000243233 12 1 0.000020573 -0.000023151 0.000000510 13 6 -0.000009787 -0.000333147 -0.000172798 14 1 -0.000003986 0.000020884 -0.000042405 15 1 0.000179420 0.000027355 -0.000243305 16 1 0.000018053 -0.000104771 0.000348231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484448 RMS 0.000221559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268940 RMS 0.000125825 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 Eigenvalues --- -0.04355 0.00064 0.01521 0.01625 0.02134 Eigenvalues --- 0.02166 0.02265 0.03913 0.04284 0.04659 Eigenvalues --- 0.04930 0.05784 0.06646 0.06873 0.07127 Eigenvalues --- 0.07623 0.08092 0.08306 0.08481 0.09123 Eigenvalues --- 0.09318 0.09963 0.11113 0.15726 0.15859 Eigenvalues --- 0.19786 0.19979 0.20905 0.32635 0.32662 Eigenvalues --- 0.33606 0.33618 0.33627 0.33634 0.33673 Eigenvalues --- 0.33696 0.33842 0.33845 0.36242 0.39164 Eigenvalues --- 0.39701 0.559541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01074 0.50047 -0.04236 -0.00591 -0.00259 R6 R7 R8 R9 R10 1 -0.00705 -0.09590 -0.00542 -0.00584 0.53696 R11 R12 R13 R14 R15 1 -0.01246 -0.06284 -0.00699 0.00238 0.02029 R16 A1 A2 A3 A4 1 0.00164 -0.15158 0.03560 0.02007 0.03347 A5 A6 A7 A8 A9 1 -0.02181 -0.00207 0.02336 -0.15224 -0.01542 A10 A11 A12 A13 A14 1 -0.01147 0.00687 0.06366 0.04694 0.02919 A15 A16 A17 A18 A19 1 -0.04034 -0.01511 -0.15526 0.04517 -0.11584 A20 A21 A22 A23 A24 1 0.02471 -0.06049 0.03612 0.01788 0.00475 A25 A26 A27 A28 A29 1 -0.00376 0.02318 -0.02440 0.00514 0.00410 A30 D1 D2 D3 D4 1 -0.01552 -0.06009 -0.07149 -0.07379 -0.04681 D5 D6 D7 D8 D9 1 -0.05822 -0.06051 -0.04426 -0.05566 -0.05796 D10 D11 D12 D13 D14 1 -0.20144 -0.16698 -0.04964 -0.01517 -0.04480 D15 D16 D17 D18 D19 1 -0.01034 -0.13807 0.01676 0.06101 -0.16024 D20 D21 D22 D23 D24 1 -0.00541 0.03884 -0.30795 -0.15312 -0.10886 D25 D26 D27 D28 D29 1 -0.01091 -0.02737 -0.02033 0.01787 0.00141 D30 D31 D32 D33 D34 1 0.00845 0.03141 0.01495 0.02199 0.00596 D35 D36 D37 D38 D39 1 0.04894 0.12063 0.16361 -0.04925 -0.00627 D40 D41 D42 D43 1 0.02264 -0.01791 0.05467 0.01411 RFO step: Lambda0=9.382082554D-07 Lambda=-7.95934154D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.03252426 RMS(Int)= 0.00056639 Iteration 2 RMS(Cart)= 0.00070377 RMS(Int)= 0.00018178 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08040 0.00003 0.00000 0.00035 0.00035 2.08075 R2 3.99086 0.00021 0.00000 0.00670 0.00667 3.99753 R3 2.61183 -0.00008 0.00000 0.00622 0.00631 2.61814 R4 2.07627 0.00001 0.00000 0.00089 0.00089 2.07715 R5 2.07939 -0.00001 0.00000 -0.00012 -0.00012 2.07926 R6 2.07832 0.00000 0.00000 -0.00020 -0.00020 2.07813 R7 2.61263 0.00007 0.00000 0.00066 0.00054 2.61317 R8 2.07883 0.00000 0.00000 0.00013 0.00013 2.07896 R9 2.07745 0.00003 0.00000 0.00021 0.00021 2.07767 R10 4.02359 0.00021 0.00000 -0.00920 -0.00925 4.01434 R11 2.07950 0.00002 0.00000 -0.00029 -0.00029 2.07921 R12 2.61059 -0.00005 0.00000 -0.00571 -0.00568 2.60491 R13 2.07676 0.00002 0.00000 -0.00083 -0.00083 2.07593 R14 2.08186 0.00000 0.00000 0.00065 0.00065 2.08251 R15 2.64099 0.00009 0.00000 0.00029 0.00040 2.64139 R16 2.08250 0.00002 0.00000 -0.00071 -0.00071 2.08179 A1 1.56342 -0.00014 0.00000 -0.00696 -0.00695 1.55646 A2 2.11274 0.00003 0.00000 0.00171 0.00173 2.11446 A3 2.00280 0.00001 0.00000 -0.00117 -0.00119 2.00161 A4 1.71753 0.00015 0.00000 0.00603 0.00567 1.72320 A5 1.77659 0.00000 0.00000 -0.00003 0.00023 1.77682 A6 2.09841 -0.00005 0.00000 -0.00033 -0.00029 2.09813 A7 1.55693 0.00005 0.00000 0.00741 0.00778 1.56471 A8 1.61658 -0.00001 0.00000 -0.01508 -0.01475 1.60182 A9 1.90647 -0.00006 0.00000 0.00814 0.00728 1.91375 A10 2.01097 0.00000 0.00000 0.00028 0.00026 2.01123 A11 2.09912 0.00002 0.00000 -0.00182 -0.00182 2.09730 A12 2.09034 -0.00001 0.00000 0.00116 0.00125 2.09160 A13 2.08998 0.00000 0.00000 0.00191 0.00199 2.09196 A14 2.10026 -0.00001 0.00000 -0.00334 -0.00333 2.09693 A15 1.92410 0.00002 0.00000 -0.00111 -0.00197 1.92213 A16 2.01305 0.00000 0.00000 -0.00095 -0.00097 2.01208 A17 1.59098 0.00001 0.00000 -0.00780 -0.00748 1.58350 A18 1.55720 0.00000 0.00000 0.01462 0.01502 1.57222 A19 1.53967 -0.00009 0.00000 0.00698 0.00700 1.54667 A20 1.74808 0.00005 0.00000 -0.00594 -0.00633 1.74175 A21 1.76992 0.00008 0.00000 0.00227 0.00253 1.77245 A22 2.11943 0.00001 0.00000 -0.00145 -0.00146 2.11797 A23 2.00320 0.00000 0.00000 -0.00010 -0.00014 2.00306 A24 2.09074 -0.00003 0.00000 0.00042 0.00050 2.09124 A25 2.08922 0.00003 0.00000 -0.00024 -0.00020 2.08902 A26 2.11201 0.00000 0.00000 0.00240 0.00232 2.11433 A27 2.06786 -0.00003 0.00000 -0.00209 -0.00207 2.06579 A28 2.11874 -0.00004 0.00000 -0.00260 -0.00274 2.11600 A29 2.08646 0.00004 0.00000 0.00015 0.00022 2.08668 A30 2.06462 0.00000 0.00000 0.00229 0.00234 2.06696 D1 1.03660 -0.00021 0.00000 -0.05788 -0.05782 0.97879 D2 3.04740 -0.00021 0.00000 -0.05737 -0.05736 2.99004 D3 -1.09173 -0.00024 0.00000 -0.06053 -0.06056 -1.15229 D4 -3.12856 -0.00019 0.00000 -0.05683 -0.05679 3.09783 D5 -1.11775 -0.00019 0.00000 -0.05632 -0.05634 -1.17410 D6 1.02630 -0.00022 0.00000 -0.05949 -0.05954 0.96676 D7 -0.97448 -0.00019 0.00000 -0.05509 -0.05504 -1.02952 D8 1.03633 -0.00018 0.00000 -0.05459 -0.05459 0.98174 D9 -3.10280 -0.00022 0.00000 -0.05775 -0.05779 3.12259 D10 -2.73000 -0.00001 0.00000 0.00207 0.00200 -2.72800 D11 0.59389 -0.00004 0.00000 0.00189 0.00195 0.59584 D12 1.90202 0.00005 0.00000 0.00626 0.00640 1.90842 D13 -1.05727 0.00003 0.00000 0.00608 0.00634 -1.05093 D14 0.00000 -0.00003 0.00000 0.00239 0.00243 0.00243 D15 -2.95929 -0.00006 0.00000 0.00221 0.00238 -2.95692 D16 1.66538 0.00027 0.00000 0.05889 0.05882 1.72420 D17 -1.91432 0.00024 0.00000 0.05248 0.05263 -1.86169 D18 -0.14316 0.00024 0.00000 0.06850 0.06856 -0.07460 D19 -0.09313 0.00024 0.00000 0.04512 0.04512 -0.04801 D20 2.61035 0.00022 0.00000 0.03871 0.03893 2.64928 D21 -1.90168 0.00022 0.00000 0.05473 0.05486 -1.84682 D22 -2.78876 0.00021 0.00000 0.04603 0.04582 -2.74294 D23 -0.08528 0.00018 0.00000 0.03962 0.03963 -0.04565 D24 1.68588 0.00019 0.00000 0.05564 0.05557 1.74144 D25 1.34286 -0.00018 0.00000 -0.06363 -0.06363 1.27923 D26 -0.78007 -0.00018 0.00000 -0.06305 -0.06299 -0.84307 D27 -2.93452 -0.00020 0.00000 -0.06215 -0.06213 -2.99665 D28 -0.79408 -0.00019 0.00000 -0.06193 -0.06197 -0.85606 D29 -2.91701 -0.00019 0.00000 -0.06135 -0.06134 -2.97835 D30 1.21172 -0.00021 0.00000 -0.06045 -0.06048 1.15125 D31 -2.80697 -0.00019 0.00000 -0.06126 -0.06123 -2.86820 D32 1.35329 -0.00020 0.00000 -0.06068 -0.06059 1.29269 D33 -0.80116 -0.00021 0.00000 -0.05978 -0.05973 -0.86089 D34 1.02472 0.00000 0.00000 0.01123 0.01097 1.03569 D35 -1.93895 -0.00003 0.00000 0.01209 0.01195 -1.92700 D36 -0.61860 0.00007 0.00000 0.00695 0.00690 -0.61170 D37 2.70092 0.00004 0.00000 0.00781 0.00788 2.70880 D38 2.93620 0.00012 0.00000 0.01017 0.01000 2.94620 D39 -0.02746 0.00010 0.00000 0.01102 0.01098 -0.01648 D40 -0.01983 0.00001 0.00000 0.00901 0.00901 -0.01081 D41 2.94599 0.00004 0.00000 0.00796 0.00784 2.95383 D42 -2.98130 -0.00002 0.00000 0.00865 0.00877 -2.97252 D43 -0.01548 0.00001 0.00000 0.00760 0.00760 -0.00788 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.110994 0.001800 NO RMS Displacement 0.032506 0.001200 NO Predicted change in Energy=-2.920830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334631 1.392012 0.601537 2 1 0 0.030793 0.938625 1.557840 3 6 0 -1.448866 0.666140 -0.274349 4 1 0 -2.033051 1.191570 0.495917 5 1 0 -1.268651 1.237030 -1.196813 6 6 0 -1.423034 -0.716120 -0.304489 7 1 0 -1.951173 -1.290870 0.470777 8 1 0 -1.265611 -1.244805 -1.255546 9 6 0 0.448648 -1.427983 0.404526 10 1 0 0.138541 -1.149851 1.422894 11 6 0 1.247912 0.765196 -0.230642 12 1 0 1.828968 1.362575 -0.951717 13 6 0 1.297392 -0.628130 -0.330334 14 1 0 1.908951 -1.075296 -1.130111 15 1 0 0.187853 2.479725 0.542063 16 1 0 0.376200 -2.500502 0.178170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101087 0.000000 3 C 2.115403 2.370770 0.000000 4 H 2.378497 2.334761 1.100299 0.000000 5 H 2.414249 3.060345 1.099698 1.857878 0.000000 6 C 2.890414 2.884451 1.382829 2.156861 2.152875 7 H 3.527018 3.174987 2.153465 2.483918 3.104347 8 H 3.600325 3.789876 2.155932 3.097178 2.482532 9 C 2.829168 2.665627 2.906335 3.609604 3.551859 10 H 2.678460 2.095603 2.949291 3.325259 3.813169 11 C 1.385461 2.170281 2.698950 3.387388 2.736641 12 H 2.155576 3.116255 3.418778 4.127962 3.109835 13 C 2.424102 2.761194 3.036479 3.884050 3.288493 14 H 3.400691 3.848173 3.878126 4.829288 3.930452 15 H 1.099182 1.852420 2.575747 2.567857 2.586385 16 H 3.915691 3.721611 3.682833 4.420051 4.308742 6 7 8 9 10 6 C 0.000000 7 H 1.100138 0.000000 8 H 1.099454 1.858038 0.000000 9 C 2.124299 2.404647 2.393340 0.000000 10 H 2.368647 2.300721 3.025673 1.100271 0.000000 11 C 3.055111 3.866981 3.377622 2.419152 2.762660 12 H 3.913489 4.832569 4.057975 3.395864 3.848195 13 C 2.721972 3.410890 2.793794 1.378459 2.165395 14 H 3.451491 4.184479 3.181558 2.147553 3.107691 15 H 3.677640 4.335655 4.383615 3.918816 3.735254 16 H 2.579578 2.639222 2.515523 1.098536 1.852047 11 12 13 14 15 11 C 0.000000 12 H 1.102015 0.000000 13 C 1.397765 2.152115 0.000000 14 H 2.152540 2.445698 1.101638 0.000000 15 H 2.158797 2.484484 3.413344 4.289116 0.000000 16 H 3.404673 4.279082 2.147777 2.468226 4.997055 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 0.352174 1.415272 0.526271 2 1 0 0.055136 1.025981 1.512483 3 6 0 -1.456303 0.669604 -0.278912 4 1 0 -2.019877 1.250926 0.466142 5 1 0 -1.280363 1.180406 -1.236754 6 6 0 -1.454282 -0.712191 -0.225467 7 1 0 -1.980335 -1.229559 0.590562 8 1 0 -1.320133 -1.300104 -1.144795 9 6 0 0.415560 -1.413056 0.499190 10 1 0 0.125546 -1.068418 1.503039 11 6 0 1.242116 0.723174 -0.279027 12 1 0 1.822270 1.265460 -1.043085 13 6 0 1.266546 -0.674289 -0.294658 14 1 0 1.858366 -1.179772 -1.074300 15 1 0 0.222914 2.499839 0.402954 16 1 0 0.321607 -2.495837 0.339376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744901 3.8591387 2.4551733 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 125.0024248227 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= 100.801587 Diff= 0.965D+02 RMSDP= 0.243D+00. It= 2 PL= 0.470D-01 DiagD=T ESCF= 19.943307 Diff=-0.809D+02 RMSDP= 0.455D-01. It= 3 PL= 0.253D-01 DiagD=F ESCF= 6.007863 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.588D-02 DiagD=F ESCF= -0.960772 Diff=-0.697D+01 RMSDP= 0.718D-02. It= 5 PL= 0.491D-02 DiagD=F ESCF= 3.117295 Diff= 0.408D+01 RMSDP= 0.336D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.053279 Diff=-0.640D-01 RMSDP= 0.175D-02. It= 7 PL= 0.510D-03 DiagD=F ESCF= 3.039882 Diff=-0.134D-01 RMSDP= 0.552D-03. It= 8 PL= 0.192D-03 DiagD=F ESCF= 3.042181 Diff= 0.230D-02 RMSDP= 0.373D-03. It= 9 PL= 0.133D-03 DiagD=F ESCF= 3.041533 Diff=-0.648D-03 RMSDP= 0.670D-03. It= 10 PL= 0.684D-04 DiagD=F ESCF= 3.040112 Diff=-0.142D-02 RMSDP= 0.130D-03. It= 11 PL= 0.324D-04 DiagD=F ESCF= 3.040802 Diff= 0.689D-03 RMSDP= 0.710D-04. It= 12 PL= 0.206D-04 DiagD=F ESCF= 3.040777 Diff=-0.243D-04 RMSDP= 0.115D-03. It= 13 PL= 0.151D-04 DiagD=F ESCF= 3.040733 Diff=-0.440D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.629D-05 DiagD=F ESCF= 3.040751 Diff= 0.178D-04 RMSDP= 0.162D-04. It= 15 PL= 0.700D-05 DiagD=F ESCF= 3.040752 Diff= 0.508D-06 RMSDP= 0.626D-04. It= 16 PL= 0.313D-05 DiagD=F ESCF= 3.040738 Diff=-0.132D-04 RMSDP= 0.363D-05. It= 17 PL= 0.621D-05 DiagD=F ESCF= 3.040749 Diff= 0.103D-04 RMSDP= 0.582D-05. It= 18 PL= 0.207D-05 DiagD=F ESCF= 3.040749 Diff=-0.148D-06 RMSDP= 0.712D-05. It= 19 PL= 0.977D-06 DiagD=F ESCF= 3.040748 Diff=-0.176D-06 RMSDP= 0.238D-05. It= 20 PL= 0.669D-06 DiagD=F ESCF= 3.040748 Diff= 0.388D-07 RMSDP= 0.153D-05. 3-point extrapolation. It= 21 PL= 0.442D-06 DiagD=F ESCF= 3.040748 Diff=-0.110D-07 RMSDP= 0.331D-05. It= 22 PL= 0.165D-05 DiagD=F ESCF= 3.040748 Diff=-0.881D-08 RMSDP= 0.166D-05. It= 23 PL= 0.651D-06 DiagD=F ESCF= 3.040748 Diff= 0.169D-07 RMSDP= 0.145D-05. It= 24 PL= 0.382D-06 DiagD=F ESCF= 3.040748 Diff=-0.967D-08 RMSDP= 0.328D-05. It= 25 PL= 0.292D-06 DiagD=F ESCF= 3.040748 Diff=-0.317D-07 RMSDP= 0.380D-06. It= 26 PL= 0.188D-06 DiagD=F ESCF= 3.040748 Diff= 0.201D-07 RMSDP= 0.154D-06. It= 27 PL= 0.624D-07 DiagD=F ESCF= 3.040748 Diff=-0.123D-09 RMSDP= 0.164D-06. It= 28 PL= 0.428D-07 DiagD=F ESCF= 3.040748 Diff=-0.111D-09 RMSDP= 0.626D-07. Energy= 0.111747632547 NIter= 29. Dipole moment= -0.215567 0.004953 0.049383 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002529040 -0.002112333 -0.002487041 2 1 0.000187771 0.000140092 -0.000192205 3 6 -0.000152854 0.000040571 0.000115844 4 1 0.000175825 -0.000168672 0.000213272 5 1 -0.000212072 0.000158713 0.000014291 6 6 -0.000204554 0.000092044 -0.000071327 7 1 -0.000091359 -0.000117283 -0.000160185 8 1 0.000363493 0.000080692 -0.000029880 9 6 -0.001939224 -0.002334493 0.001979693 10 1 -0.000274901 0.000160730 0.000251432 11 6 -0.002165558 0.002091922 0.002048425 12 1 -0.000198720 0.000041438 0.000356558 13 6 0.001659525 0.002720702 -0.001588682 14 1 0.000287095 0.000159755 -0.000290722 15 1 0.000307048 -0.000451846 -0.000365655 16 1 -0.000270555 -0.000502032 0.000206182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720702 RMS 0.001099133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004169433 RMS 0.000656599 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 Eigenvalues --- -0.04417 0.00177 0.01520 0.01539 0.02035 Eigenvalues --- 0.02143 0.02245 0.03913 0.04285 0.04653 Eigenvalues --- 0.04798 0.05765 0.06425 0.06861 0.07102 Eigenvalues --- 0.07607 0.08078 0.08278 0.08461 0.09095 Eigenvalues --- 0.09333 0.09970 0.11128 0.15741 0.15857 Eigenvalues --- 0.19829 0.20229 0.20847 0.32635 0.32666 Eigenvalues --- 0.33607 0.33620 0.33627 0.33636 0.33674 Eigenvalues --- 0.33705 0.33843 0.33845 0.36323 0.39524 Eigenvalues --- 0.55694 0.614681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01106 0.50375 -0.04728 -0.00666 -0.00274 R6 R7 R8 R9 R10 1 -0.00705 -0.09584 -0.00530 -0.00561 0.53005 R11 R12 R13 R14 R15 1 -0.01191 -0.05756 -0.00635 0.00189 0.02003 R16 A1 A2 A3 A4 1 0.00195 -0.14609 0.03215 0.02240 0.03173 A5 A6 A7 A8 A9 1 -0.02094 -0.00279 0.02032 -0.15000 -0.01866 A10 A11 A12 A13 A14 1 -0.01075 0.00858 0.06315 0.04511 0.03166 A15 A16 A17 A18 A19 1 -0.04239 -0.01361 -0.15458 0.04366 -0.12088 A20 A21 A22 A23 A24 1 0.02547 -0.06145 0.03883 0.01652 0.00584 A25 A26 A27 A28 A29 1 -0.00159 0.01610 -0.01910 0.00678 0.00521 A30 D1 D2 D3 D4 1 -0.01906 -0.05321 -0.06451 -0.06695 -0.04316 D5 D6 D7 D8 D9 1 -0.05446 -0.05690 -0.04172 -0.05302 -0.05547 D10 D11 D12 D13 D14 1 -0.20005 -0.16847 -0.05290 -0.02132 -0.04774 D15 D16 D17 D18 D19 1 -0.01616 -0.14261 0.01550 0.05786 -0.15980 D20 D21 D22 D23 D24 1 -0.00169 0.04067 -0.31220 -0.15409 -0.11173 D25 D26 D27 D28 D29 1 -0.01114 -0.02993 -0.02436 0.01832 -0.00047 D30 D31 D32 D33 D34 1 0.00510 0.03246 0.01367 0.01923 0.00507 D35 D36 D37 D38 D39 1 0.05324 0.12464 0.17281 -0.05033 -0.00216 D40 D41 D42 D43 1 0.02849 -0.01677 0.05794 0.01269 RFO step: Lambda0=1.019245653D-08 Lambda=-2.12983292D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02958982 RMS(Int)= 0.00047326 Iteration 2 RMS(Cart)= 0.00058984 RMS(Int)= 0.00015735 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08075 -0.00028 0.00000 -0.00066 -0.00066 2.08009 R2 3.99753 0.00015 0.00000 0.01075 0.01071 4.00824 R3 2.61814 -0.00417 0.00000 -0.00683 -0.00677 2.61138 R4 2.07715 -0.00047 0.00000 -0.00071 -0.00071 2.07644 R5 2.07926 -0.00002 0.00000 -0.00024 -0.00024 2.07902 R6 2.07813 0.00004 0.00000 -0.00016 -0.00016 2.07797 R7 2.61317 -0.00001 0.00000 0.00001 -0.00011 2.61306 R8 2.07896 -0.00001 0.00000 0.00011 0.00011 2.07907 R9 2.07767 0.00004 0.00000 0.00027 0.00027 2.07794 R10 4.01434 -0.00014 0.00000 -0.00792 -0.00797 4.00638 R11 2.07921 0.00035 0.00000 0.00080 0.00080 2.08001 R12 2.60491 0.00380 0.00000 0.00655 0.00661 2.61152 R13 2.07593 0.00047 0.00000 0.00073 0.00073 2.07667 R14 2.08251 -0.00032 0.00000 -0.00034 -0.00034 2.08217 R15 2.64139 -0.00026 0.00000 -0.00025 -0.00013 2.64127 R16 2.08179 0.00031 0.00000 0.00039 0.00039 2.08218 A1 1.55646 -0.00025 0.00000 -0.00614 -0.00612 1.55035 A2 2.11446 0.00019 0.00000 0.00165 0.00165 2.11611 A3 2.00161 0.00021 0.00000 0.00070 0.00068 2.00229 A4 1.72320 0.00078 0.00000 0.00782 0.00751 1.73071 A5 1.77682 -0.00019 0.00000 -0.00118 -0.00097 1.77586 A6 2.09813 -0.00053 0.00000 -0.00266 -0.00260 2.09553 A7 1.56471 0.00035 0.00000 0.00667 0.00698 1.57169 A8 1.60182 -0.00044 0.00000 -0.01518 -0.01486 1.58696 A9 1.91375 0.00008 0.00000 0.00619 0.00544 1.91919 A10 2.01123 0.00001 0.00000 0.00074 0.00073 2.01195 A11 2.09730 -0.00028 0.00000 -0.00225 -0.00221 2.09509 A12 2.09160 0.00027 0.00000 0.00235 0.00240 2.09400 A13 2.09196 0.00027 0.00000 0.00248 0.00253 2.09449 A14 2.09693 -0.00021 0.00000 -0.00277 -0.00274 2.09419 A15 1.92213 -0.00017 0.00000 -0.00306 -0.00382 1.91832 A16 2.01208 -0.00001 0.00000 -0.00028 -0.00029 2.01179 A17 1.58350 -0.00033 0.00000 -0.00854 -0.00823 1.57527 A18 1.57222 0.00038 0.00000 0.01312 0.01344 1.58566 A19 1.54667 0.00012 0.00000 0.00423 0.00425 1.55092 A20 1.74175 -0.00058 0.00000 -0.00717 -0.00748 1.73427 A21 1.77245 0.00010 0.00000 0.00130 0.00151 1.77396 A22 2.11797 -0.00020 0.00000 -0.00115 -0.00116 2.11681 A23 2.00306 -0.00015 0.00000 -0.00084 -0.00086 2.00220 A24 2.09124 0.00048 0.00000 0.00272 0.00279 2.09403 A25 2.08902 -0.00029 0.00000 -0.00096 -0.00091 2.08811 A26 2.11433 0.00011 0.00000 0.00074 0.00065 2.11498 A27 2.06579 0.00018 0.00000 0.00049 0.00052 2.06631 A28 2.11600 -0.00014 0.00000 -0.00060 -0.00070 2.11530 A29 2.08668 0.00038 0.00000 0.00117 0.00122 2.08791 A30 2.06696 -0.00024 0.00000 -0.00068 -0.00065 2.06631 D1 0.97879 -0.00001 0.00000 -0.05268 -0.05263 0.92615 D2 2.99004 0.00001 0.00000 -0.05185 -0.05186 2.93819 D3 -1.15229 0.00013 0.00000 -0.05437 -0.05440 -1.20669 D4 3.09783 0.00021 0.00000 -0.05145 -0.05145 3.04638 D5 -1.17410 0.00022 0.00000 -0.05063 -0.05068 -1.22477 D6 0.96676 0.00034 0.00000 -0.05315 -0.05322 0.91353 D7 -1.02952 -0.00015 0.00000 -0.05193 -0.05189 -1.08141 D8 0.98174 -0.00013 0.00000 -0.05110 -0.05112 0.93062 D9 3.12259 -0.00001 0.00000 -0.05362 -0.05366 3.06893 D10 -2.72800 0.00029 0.00000 0.00614 0.00608 -2.72192 D11 0.59584 0.00022 0.00000 0.00430 0.00434 0.60018 D12 1.90842 0.00006 0.00000 0.00825 0.00835 1.91677 D13 -1.05093 0.00000 0.00000 0.00642 0.00661 -1.04431 D14 0.00243 -0.00004 0.00000 0.00541 0.00545 0.00789 D15 -2.95692 -0.00010 0.00000 0.00358 0.00371 -2.95320 D16 1.72420 0.00044 0.00000 0.05346 0.05337 1.77758 D17 -1.86169 0.00058 0.00000 0.05193 0.05204 -1.80965 D18 -0.07460 0.00084 0.00000 0.06502 0.06503 -0.00957 D19 -0.04801 0.00008 0.00000 0.04206 0.04206 -0.00595 D20 2.64928 0.00022 0.00000 0.04053 0.04072 2.69000 D21 -1.84682 0.00048 0.00000 0.05362 0.05371 -1.79310 D22 -2.74294 0.00008 0.00000 0.03973 0.03954 -2.70339 D23 -0.04565 0.00021 0.00000 0.03821 0.03821 -0.00744 D24 1.74144 0.00047 0.00000 0.05129 0.05120 1.79264 D25 1.27923 0.00012 0.00000 -0.05532 -0.05529 1.22393 D26 -0.84307 0.00035 0.00000 -0.05438 -0.05431 -0.89738 D27 -2.99665 0.00000 0.00000 -0.05518 -0.05515 -3.05180 D28 -0.85606 0.00001 0.00000 -0.05350 -0.05354 -0.90960 D29 -2.97835 0.00024 0.00000 -0.05256 -0.05256 -3.03091 D30 1.15125 -0.00011 0.00000 -0.05336 -0.05340 1.09785 D31 -2.86820 0.00002 0.00000 -0.05334 -0.05333 -2.92153 D32 1.29269 0.00024 0.00000 -0.05241 -0.05235 1.24035 D33 -0.86089 -0.00011 0.00000 -0.05321 -0.05318 -0.91407 D34 1.03569 0.00000 0.00000 0.00852 0.00832 1.04401 D35 -1.92700 0.00000 0.00000 0.00929 0.00918 -1.91781 D36 -0.61170 0.00026 0.00000 0.00821 0.00818 -0.60352 D37 2.70880 0.00027 0.00000 0.00898 0.00904 2.71784 D38 2.94620 -0.00007 0.00000 0.00635 0.00622 2.95241 D39 -0.01648 -0.00007 0.00000 0.00711 0.00707 -0.00941 D40 -0.01081 0.00006 0.00000 0.00954 0.00954 -0.00127 D41 2.95383 0.00012 0.00000 0.00897 0.00888 2.96271 D42 -2.97252 0.00005 0.00000 0.00788 0.00797 -2.96455 D43 -0.00788 0.00010 0.00000 0.00731 0.00731 -0.00057 Item Value Threshold Converged? Maximum Force 0.004169 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.101268 0.001800 NO RMS Displacement 0.029576 0.001200 NO Predicted change in Energy=-1.143575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344611 1.398083 0.588127 2 1 0 0.046739 0.960339 1.553151 3 6 0 -1.458012 0.661699 -0.252846 4 1 0 -2.032698 1.152806 0.546480 5 1 0 -1.303019 1.265552 -1.158655 6 6 0 -1.415157 -0.718428 -0.326831 7 1 0 -1.951326 -1.326206 0.417188 8 1 0 -1.233093 -1.211661 -1.292587 9 6 0 0.439583 -1.424242 0.419172 10 1 0 0.120477 -1.128469 1.430222 11 6 0 1.249750 0.760879 -0.239091 12 1 0 1.829112 1.349221 -0.968637 13 6 0 1.296117 -0.633524 -0.323067 14 1 0 1.909811 -1.090514 -1.115908 15 1 0 0.199533 2.484606 0.512023 16 1 0 0.367076 -2.500826 0.210982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100736 0.000000 3 C 2.121072 2.369617 0.000000 4 H 2.390291 2.318294 1.100170 0.000000 5 H 2.404890 3.044485 1.099614 1.858125 0.000000 6 C 2.900612 2.913714 1.382773 2.155353 2.154225 7 H 3.566834 3.242062 2.155011 2.483715 3.101741 8 H 3.582876 3.801813 2.154328 3.100362 2.481817 9 C 2.828972 2.669543 2.898901 3.573452 3.572281 10 H 2.672607 2.093721 2.920453 3.259045 3.802626 11 C 1.381881 2.167752 2.709612 3.397821 2.759877 12 H 2.151661 3.112474 3.433690 4.153039 3.139005 13 C 2.421377 2.760713 3.044299 3.876609 3.325689 14 H 3.398044 3.847195 3.893245 4.831086 3.984363 15 H 1.098804 1.852210 2.579819 2.599564 2.556349 16 H 3.917172 3.726084 3.680712 4.384119 4.341742 6 7 8 9 10 6 C 0.000000 7 H 1.100198 0.000000 8 H 1.099596 1.858039 0.000000 9 C 2.120084 2.392920 2.402740 0.000000 10 H 2.369291 2.314672 3.041835 1.100696 0.000000 11 C 3.049226 3.877308 3.341449 2.421659 2.762517 12 H 3.900304 4.834267 4.005018 3.398368 3.848754 13 C 2.712606 3.402011 2.769679 1.381956 2.168207 14 H 3.437514 4.161047 3.150196 2.151607 3.112223 15 H 3.683792 4.376926 4.355620 3.917312 3.728759 16 H 2.577312 2.607152 2.546214 1.098924 1.852220 11 12 13 14 15 11 C 0.000000 12 H 1.101837 0.000000 13 C 1.397699 2.152237 0.000000 14 H 2.152242 2.445509 1.101843 0.000000 15 H 2.153685 2.477293 3.409194 4.284471 0.000000 16 H 3.408871 4.283914 2.152938 2.475812 4.997322 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 -0.400656 -1.409910 0.514507 2 1 0 -0.100192 -1.043149 1.507899 3 6 0 1.446594 -0.707329 -0.255553 4 1 0 1.985505 -1.269638 0.521464 5 1 0 1.280541 -1.249626 -1.197620 6 6 0 1.465757 0.675292 -0.248374 7 1 0 2.015474 1.213842 0.537889 8 1 0 1.321941 1.231817 -1.185770 9 6 0 -0.368499 1.418878 0.511457 10 1 0 -0.079873 1.050474 1.507703 11 6 0 -1.262753 -0.685429 -0.286436 12 1 0 -1.855006 -1.203501 -1.057722 13 6 0 -1.246303 0.712171 -0.288436 14 1 0 -1.825789 1.241830 -1.061556 15 1 0 -0.302251 -2.495543 0.376350 16 1 0 -0.245185 2.501447 0.368374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3740746 3.8573388 2.4540280 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 124.9905219801 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= 100.645363 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.443D-01 DiagD=T ESCF= 19.907631 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.246D-01 DiagD=F ESCF= 5.996402 Diff=-0.139D+02 RMSDP= 0.423D-01. It= 4 PL= 0.641D-02 DiagD=F ESCF= -0.948469 Diff=-0.694D+01 RMSDP= 0.718D-02. It= 5 PL= 0.503D-02 DiagD=F ESCF= 3.113977 Diff= 0.406D+01 RMSDP= 0.335D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050145 Diff=-0.638D-01 RMSDP= 0.175D-02. It= 7 PL= 0.501D-03 DiagD=F ESCF= 3.036737 Diff=-0.134D-01 RMSDP= 0.555D-03. It= 8 PL= 0.173D-03 DiagD=F ESCF= 3.039022 Diff= 0.229D-02 RMSDP= 0.375D-03. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.038366 Diff=-0.656D-03 RMSDP= 0.674D-03. It= 10 PL= 0.689D-04 DiagD=F ESCF= 3.036931 Diff=-0.144D-02 RMSDP= 0.131D-03. It= 11 PL= 0.302D-04 DiagD=F ESCF= 3.037626 Diff= 0.696D-03 RMSDP= 0.714D-04. It= 12 PL= 0.184D-04 DiagD=F ESCF= 3.037602 Diff=-0.246D-04 RMSDP= 0.116D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.037557 Diff=-0.445D-04 RMSDP= 0.267D-04. 4-point extrapolation. It= 14 PL= 0.591D-05 DiagD=F ESCF= 3.037575 Diff= 0.181D-04 RMSDP= 0.162D-04. It= 15 PL= 0.641D-05 DiagD=F ESCF= 3.037576 Diff= 0.546D-06 RMSDP= 0.626D-04. It= 16 PL= 0.294D-05 DiagD=F ESCF= 3.037563 Diff=-0.132D-04 RMSDP= 0.361D-05. It= 17 PL= 0.608D-05 DiagD=F ESCF= 3.037573 Diff= 0.102D-04 RMSDP= 0.580D-05. It= 18 PL= 0.205D-05 DiagD=F ESCF= 3.037573 Diff=-0.147D-06 RMSDP= 0.710D-05. It= 19 PL= 0.947D-06 DiagD=F ESCF= 3.037573 Diff=-0.175D-06 RMSDP= 0.236D-05. It= 20 PL= 0.580D-06 DiagD=F ESCF= 3.037573 Diff= 0.389D-07 RMSDP= 0.152D-05. 3-point extrapolation. It= 21 PL= 0.398D-06 DiagD=F ESCF= 3.037573 Diff=-0.109D-07 RMSDP= 0.328D-05. It= 22 PL= 0.157D-05 DiagD=F ESCF= 3.037573 Diff=-0.881D-08 RMSDP= 0.165D-05. It= 23 PL= 0.581D-06 DiagD=F ESCF= 3.037573 Diff= 0.169D-07 RMSDP= 0.144D-05. It= 24 PL= 0.376D-06 DiagD=F ESCF= 3.037573 Diff=-0.960D-08 RMSDP= 0.324D-05. It= 25 PL= 0.284D-06 DiagD=F ESCF= 3.037573 Diff=-0.310D-07 RMSDP= 0.381D-06. It= 26 PL= 0.147D-06 DiagD=F ESCF= 3.037573 Diff= 0.195D-07 RMSDP= 0.156D-06. It= 27 PL= 0.568D-07 DiagD=F ESCF= 3.037573 Diff=-0.118D-09 RMSDP= 0.171D-06. It= 28 PL= 0.341D-07 DiagD=F ESCF= 3.037573 Diff=-0.118D-09 RMSDP= 0.628D-07. Energy= 0.111630924344 NIter= 29. Dipole moment= 0.214533 -0.003209 0.049956 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504848 -0.000224931 -0.000104255 2 1 -0.000012633 0.000014035 0.000002452 3 6 -0.000402897 -0.000241852 -0.000118877 4 1 0.000090044 -0.000019530 0.000064741 5 1 0.000020819 0.000048460 0.000037156 6 6 -0.000293623 0.000373107 -0.000093460 7 1 0.000049297 0.000007975 0.000013028 8 1 0.000167038 -0.000054958 0.000038784 9 6 0.000540169 0.000040426 -0.000156351 10 1 -0.000032549 0.000069256 -0.000029898 11 6 -0.000326377 0.000265510 0.000198655 12 1 0.000040848 -0.000011535 0.000041466 13 6 -0.000295409 -0.000292367 0.000222504 14 1 0.000020264 0.000021911 0.000025621 15 1 -0.000026488 -0.000026015 -0.000117955 16 1 -0.000043353 0.000030508 -0.000023611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540169 RMS 0.000183984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000441003 RMS 0.000084251 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 Eigenvalues --- -0.04531 0.00176 0.01206 0.01528 0.01686 Eigenvalues --- 0.02142 0.02232 0.03976 0.04248 0.04671 Eigenvalues --- 0.04747 0.05715 0.06296 0.06833 0.07084 Eigenvalues --- 0.07483 0.08033 0.08313 0.08436 0.09061 Eigenvalues --- 0.09265 0.09931 0.11046 0.15745 0.15857 Eigenvalues --- 0.19596 0.20266 0.20803 0.32635 0.32666 Eigenvalues --- 0.33604 0.33620 0.33627 0.33635 0.33671 Eigenvalues --- 0.33705 0.33841 0.33844 0.36320 0.39384 Eigenvalues --- 0.55476 0.615241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01238 0.50857 -0.05838 -0.00586 -0.00346 R6 R7 R8 R9 R10 1 -0.00825 -0.10278 -0.00571 -0.00697 0.53401 R11 R12 R13 R14 R15 1 -0.01096 -0.06372 -0.00754 0.00216 0.02907 R16 A1 A2 A3 A4 1 0.00192 -0.13632 0.03138 0.02532 0.03273 A5 A6 A7 A8 A9 1 -0.03748 -0.00246 0.01657 -0.14861 -0.02735 A10 A11 A12 A13 A14 1 -0.01010 0.00989 0.06576 0.04362 0.03691 A15 A16 A17 A18 A19 1 -0.03129 -0.01056 -0.15831 0.01999 -0.12121 A20 A21 A22 A23 A24 1 0.02112 -0.06944 0.03147 0.02082 0.01329 A25 A26 A27 A28 A29 1 -0.00414 0.01851 -0.01758 0.01043 0.00389 A30 D1 D2 D3 D4 1 -0.02019 -0.06174 -0.07282 -0.07334 -0.05149 D5 D6 D7 D8 D9 1 -0.06258 -0.06309 -0.05489 -0.06597 -0.06649 D10 D11 D12 D13 D14 1 -0.17808 -0.15538 -0.04294 -0.02025 -0.01843 D15 D16 D17 D18 D19 1 0.00426 -0.14407 0.03157 0.05429 -0.15149 D20 D21 D22 D23 D24 1 0.02414 0.04687 -0.31664 -0.14100 -0.11828 D25 D26 D27 D28 D29 1 -0.01497 -0.02663 -0.02524 0.01309 0.00144 D30 D31 D32 D33 D34 1 0.00282 0.02635 0.01470 0.01608 -0.00245 D35 D36 D37 D38 D39 1 0.03787 0.12187 0.16220 -0.06764 -0.02732 D40 D41 D42 D43 1 0.02642 -0.01106 0.04754 0.01007 RFO step: Lambda0=2.726344413D-06 Lambda=-6.95959077D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428964 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08009 0.00000 0.00000 0.00003 0.00003 2.08012 R2 4.00824 0.00018 0.00000 -0.00192 -0.00192 4.00632 R3 2.61138 -0.00043 0.00000 -0.00091 -0.00091 2.61047 R4 2.07644 -0.00001 0.00000 0.00004 0.00004 2.07648 R5 2.07902 -0.00001 0.00000 -0.00005 -0.00005 2.07897 R6 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 R7 2.61306 -0.00023 0.00000 0.00021 0.00021 2.61327 R8 2.07907 -0.00002 0.00000 -0.00004 -0.00004 2.07904 R9 2.07794 0.00002 0.00000 0.00007 0.00007 2.07801 R10 4.00638 0.00019 0.00000 -0.00322 -0.00322 4.00316 R11 2.08001 0.00000 0.00000 0.00008 0.00008 2.08010 R12 2.61152 -0.00044 0.00000 -0.00077 -0.00077 2.61075 R13 2.07667 -0.00002 0.00000 -0.00008 -0.00008 2.07659 R14 2.08217 -0.00001 0.00000 0.00002 0.00002 2.08219 R15 2.64127 0.00003 0.00000 -0.00025 -0.00025 2.64101 R16 2.08218 -0.00002 0.00000 -0.00007 -0.00007 2.08211 A1 1.55035 -0.00003 0.00000 0.00093 0.00093 1.55128 A2 2.11611 0.00000 0.00000 -0.00021 -0.00021 2.11590 A3 2.00229 0.00003 0.00000 0.00018 0.00018 2.00248 A4 1.73071 0.00011 0.00000 0.00158 0.00157 1.73228 A5 1.77586 -0.00010 0.00000 -0.00123 -0.00123 1.77463 A6 2.09553 -0.00003 0.00000 -0.00049 -0.00049 2.09504 A7 1.57169 0.00003 0.00000 0.00004 0.00005 1.57174 A8 1.58696 0.00002 0.00000 -0.00033 -0.00033 1.58663 A9 1.91919 -0.00014 0.00000 0.00030 0.00029 1.91948 A10 2.01195 -0.00001 0.00000 0.00035 0.00034 2.01230 A11 2.09509 0.00002 0.00000 -0.00030 -0.00030 2.09479 A12 2.09400 0.00003 0.00000 -0.00004 -0.00003 2.09397 A13 2.09449 -0.00001 0.00000 -0.00011 -0.00011 2.09438 A14 2.09419 0.00005 0.00000 -0.00022 -0.00022 2.09398 A15 1.91832 0.00005 0.00000 0.00013 0.00012 1.91843 A16 2.01179 0.00000 0.00000 0.00044 0.00044 2.01224 A17 1.57527 -0.00004 0.00000 0.00041 0.00041 1.57568 A18 1.58566 -0.00010 0.00000 -0.00075 -0.00074 1.58492 A19 1.55092 -0.00007 0.00000 0.00140 0.00140 1.55232 A20 1.73427 0.00004 0.00000 -0.00086 -0.00086 1.73341 A21 1.77396 -0.00003 0.00000 0.00015 0.00016 1.77411 A22 2.11681 -0.00002 0.00000 -0.00082 -0.00082 2.11599 A23 2.00220 0.00003 0.00000 0.00034 0.00034 2.00253 A24 2.09403 0.00002 0.00000 0.00022 0.00022 2.09425 A25 2.08811 0.00002 0.00000 0.00000 0.00000 2.08811 A26 2.11498 -0.00001 0.00000 0.00033 0.00033 2.11531 A27 2.06631 -0.00001 0.00000 0.00019 0.00019 2.06649 A28 2.11530 -0.00001 0.00000 0.00011 0.00011 2.11541 A29 2.08791 0.00003 0.00000 0.00006 0.00006 2.08797 A30 2.06631 -0.00002 0.00000 0.00027 0.00027 2.06658 D1 0.92615 -0.00002 0.00000 -0.00799 -0.00799 0.91816 D2 2.93819 -0.00003 0.00000 -0.00765 -0.00765 2.93054 D3 -1.20669 -0.00002 0.00000 -0.00776 -0.00776 -1.21445 D4 3.04638 -0.00001 0.00000 -0.00792 -0.00792 3.03846 D5 -1.22477 -0.00002 0.00000 -0.00758 -0.00758 -1.23235 D6 0.91353 -0.00002 0.00000 -0.00769 -0.00769 0.90585 D7 -1.08141 -0.00003 0.00000 -0.00829 -0.00829 -1.08971 D8 0.93062 -0.00004 0.00000 -0.00795 -0.00795 0.92267 D9 3.06893 -0.00004 0.00000 -0.00806 -0.00806 3.06087 D10 -2.72192 0.00002 0.00000 0.00711 0.00711 -2.71482 D11 0.60018 0.00000 0.00000 0.00372 0.00372 0.60390 D12 1.91677 -0.00001 0.00000 0.00506 0.00507 1.92184 D13 -1.04431 -0.00004 0.00000 0.00168 0.00168 -1.04263 D14 0.00789 0.00004 0.00000 0.00568 0.00568 0.01357 D15 -2.95320 0.00002 0.00000 0.00230 0.00230 -2.95090 D16 1.77758 -0.00001 0.00000 0.00887 0.00887 1.78645 D17 -1.80965 0.00008 0.00000 0.00929 0.00929 -1.80036 D18 -0.00957 0.00001 0.00000 0.00832 0.00833 -0.00125 D19 -0.00595 0.00003 0.00000 0.00876 0.00876 0.00281 D20 2.69000 0.00013 0.00000 0.00918 0.00918 2.69918 D21 -1.79310 0.00005 0.00000 0.00821 0.00822 -1.78489 D22 -2.70339 -0.00007 0.00000 0.00864 0.00864 -2.69476 D23 -0.00744 0.00002 0.00000 0.00906 0.00906 0.00162 D24 1.79264 -0.00005 0.00000 0.00809 0.00809 1.80073 D25 1.22393 -0.00003 0.00000 -0.00722 -0.00722 1.21672 D26 -0.89738 0.00000 0.00000 -0.00657 -0.00657 -0.90395 D27 -3.05180 -0.00002 0.00000 -0.00656 -0.00656 -3.05835 D28 -0.90960 -0.00001 0.00000 -0.00731 -0.00731 -0.91691 D29 -3.03091 0.00002 0.00000 -0.00666 -0.00666 -3.03758 D30 1.09785 0.00000 0.00000 -0.00664 -0.00664 1.09121 D31 -2.92153 -0.00001 0.00000 -0.00775 -0.00775 -2.92927 D32 1.24035 0.00003 0.00000 -0.00711 -0.00710 1.23324 D33 -0.91407 0.00000 0.00000 -0.00709 -0.00709 -0.92116 D34 1.04401 -0.00003 0.00000 0.00042 0.00042 1.04443 D35 -1.91781 -0.00004 0.00000 -0.00250 -0.00250 -1.92031 D36 -0.60352 0.00003 0.00000 -0.00054 -0.00054 -0.60406 D37 2.71784 0.00002 0.00000 -0.00346 -0.00346 2.71438 D38 2.95241 -0.00003 0.00000 0.00012 0.00012 2.95253 D39 -0.00941 -0.00004 0.00000 -0.00280 -0.00280 -0.01221 D40 -0.00127 0.00000 0.00000 0.00057 0.00058 -0.00070 D41 2.96271 0.00001 0.00000 0.00344 0.00344 2.96615 D42 -2.96455 -0.00003 0.00000 -0.00275 -0.00275 -2.96730 D43 -0.00057 -0.00002 0.00000 0.00011 0.00011 -0.00045 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.015191 0.001800 NO RMS Displacement 0.004289 0.001200 NO Predicted change in Energy=-2.128756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344717 1.398668 0.585459 2 1 0 0.049352 0.964138 1.552723 3 6 0 -1.459190 0.661485 -0.249470 4 1 0 -2.031311 1.147900 0.554519 5 1 0 -1.309538 1.269205 -1.153592 6 6 0 -1.413725 -0.718354 -0.329102 7 1 0 -1.951985 -1.330044 0.410157 8 1 0 -1.226429 -1.206999 -1.296234 9 6 0 0.437955 -1.423845 0.419959 10 1 0 0.119259 -1.126174 1.430629 11 6 0 1.249115 0.759808 -0.240486 12 1 0 1.831172 1.347082 -0.968762 13 6 0 1.294929 -0.634591 -0.322572 14 1 0 1.910953 -1.093182 -1.112622 15 1 0 0.199119 2.484886 0.505774 16 1 0 0.365112 -2.500668 0.213341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100753 0.000000 3 C 2.120053 2.369641 0.000000 4 H 2.389425 2.315025 1.100145 0.000000 5 H 2.403668 3.043648 1.099617 1.858309 0.000000 6 C 2.900056 2.917643 1.382883 2.155250 2.154305 7 H 3.570916 3.251781 2.155028 2.483414 3.100669 8 H 3.577537 3.802369 2.154327 3.101398 2.481701 9 C 2.828898 2.671447 2.897567 3.567808 3.575237 10 H 2.672072 2.095041 2.917183 3.250220 3.802302 11 C 1.381399 2.167207 2.710104 3.397624 2.764047 12 H 2.151235 3.111176 3.437136 4.156782 3.147108 13 C 2.421067 2.761183 3.044721 3.874330 3.331409 14 H 3.397924 3.847361 3.896377 4.831486 3.994260 15 H 1.098826 1.852352 2.577823 2.600908 2.550965 16 H 3.917105 3.728073 3.679876 4.378504 4.345677 6 7 8 9 10 6 C 0.000000 7 H 1.100178 0.000000 8 H 1.099635 1.858317 0.000000 9 C 2.118379 2.391800 2.400524 0.000000 10 H 2.369180 2.317969 3.041906 1.100741 0.000000 11 C 3.046890 3.877869 3.333355 2.421263 2.761545 12 H 3.899301 4.835359 3.997435 3.398182 3.847690 13 C 2.709957 3.400440 2.762772 1.381549 2.167387 14 H 3.436260 4.158996 3.144811 2.151248 3.111171 15 H 3.682259 4.380649 4.348497 3.916961 3.728469 16 H 2.575878 2.603466 2.546645 1.098883 1.852423 11 12 13 14 15 11 C 0.000000 12 H 1.101846 0.000000 13 C 1.397565 2.152242 0.000000 14 H 2.152260 2.445802 1.101803 0.000000 15 H 2.152972 2.476379 3.408533 4.283941 0.000000 16 H 3.408538 4.283909 2.152674 2.475645 4.996881 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 -0.397132 -1.411469 0.512302 2 1 0 -0.099854 -1.047047 1.507530 3 6 0 1.449123 -0.703709 -0.252579 4 1 0 1.987428 -1.260000 0.529142 5 1 0 1.289216 -1.250718 -1.192987 6 6 0 1.462115 0.679113 -0.251237 7 1 0 2.013100 1.223280 0.530230 8 1 0 1.311008 1.230886 -1.190338 9 6 0 -0.370751 1.417306 0.512439 10 1 0 -0.081181 1.047910 1.508092 11 6 0 -1.260717 -0.687800 -0.286940 12 1 0 -1.854623 -1.206404 -1.056608 13 6 0 -1.247430 0.709702 -0.287192 14 1 0 -1.830974 1.239283 -1.057251 15 1 0 -0.295337 -2.496362 0.370657 16 1 0 -0.250039 2.500314 0.370779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754888 3.8605676 2.4549337 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 125.0137301688 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= 8.786868 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427330 Diff=-0.536D+01 RMSDP= 0.581D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070817 Diff=-0.357D+00 RMSDP= 0.242D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025961 Diff=-0.449D-01 RMSDP= 0.240D-03. It= 5 PL= 0.551D-03 DiagD=F ESCF= 3.037732 Diff= 0.118D-01 RMSDP= 0.127D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037634 Diff=-0.982D-04 RMSDP= 0.143D-03. It= 7 PL= 0.581D-04 DiagD=F ESCF= 3.037552 Diff=-0.825D-04 RMSDP= 0.392D-04. It= 8 PL= 0.322D-04 DiagD=F ESCF= 3.037574 Diff= 0.226D-04 RMSDP= 0.296D-04. 3-point extrapolation. It= 9 PL= 0.191D-04 DiagD=F ESCF= 3.037570 Diff=-0.434D-05 RMSDP= 0.558D-04. It= 10 PL= 0.618D-04 DiagD=F ESCF= 3.037565 Diff=-0.447D-05 RMSDP= 0.379D-04. It= 11 PL= 0.237D-04 DiagD=F ESCF= 3.037574 Diff= 0.808D-05 RMSDP= 0.285D-04. It= 12 PL= 0.148D-04 DiagD=F ESCF= 3.037569 Diff=-0.402D-05 RMSDP= 0.591D-04. 3-point extrapolation. It= 13 PL= 0.246D-05 DiagD=F ESCF= 3.037558 Diff=-0.110D-04 RMSDP= 0.716D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037565 Diff= 0.680D-05 RMSDP= 0.522D-05. It= 15 PL= 0.128D-05 DiagD=F ESCF= 3.037564 Diff=-0.975D-06 RMSDP= 0.110D-04. It= 16 PL= 0.643D-06 DiagD=F ESCF= 3.037564 Diff=-0.382D-06 RMSDP= 0.127D-05. 4-point extrapolation. It= 17 PL= 0.426D-06 DiagD=F ESCF= 3.037564 Diff= 0.212D-06 RMSDP= 0.967D-06. It= 18 PL= 0.396D-06 DiagD=F ESCF= 3.037564 Diff= 0.134D-07 RMSDP= 0.667D-06. It= 19 PL= 0.202D-06 DiagD=F ESCF= 3.037564 Diff=-0.212D-07 RMSDP= 0.505D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= 3.037564 Diff=-0.126D-08 RMSDP= 0.382D-06. 3-point extrapolation. It= 21 PL= 0.116D-06 DiagD=F ESCF= 3.037564 Diff=-0.718D-09 RMSDP= 0.115D-05. It= 22 PL= 0.518D-06 DiagD=F ESCF= 3.037564 Diff=-0.238D-09 RMSDP= 0.429D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037564 Diff= 0.478D-09 RMSDP= 0.324D-06. It= 24 PL= 0.931D-07 DiagD=F ESCF= 3.037564 Diff=-0.507D-09 RMSDP= 0.716D-06. It= 25 PL= 0.352D-07 DiagD=F ESCF= 3.037564 Diff=-0.158D-08 RMSDP= 0.719D-07. Energy= 0.111630611416 NIter= 26. Dipole moment= 0.213367 -0.001953 0.050798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231881 0.000101980 0.000253620 2 1 -0.000069121 -0.000006222 0.000001713 3 6 -0.000121367 0.000021726 0.000016242 4 1 -0.000098245 -0.000017730 -0.000022271 5 1 0.000056637 0.000055445 0.000049112 6 6 -0.000040475 0.000072431 -0.000053953 7 1 0.000078319 -0.000017326 0.000038239 8 1 -0.000084753 -0.000038228 -0.000027966 9 6 -0.000131129 -0.000207542 0.000217366 10 1 -0.000076050 0.000015227 0.000003113 11 6 0.000417111 -0.000169046 -0.000212885 12 1 -0.000053367 -0.000034330 -0.000083404 13 6 0.000411343 0.000181121 -0.000064690 14 1 -0.000030606 0.000037491 -0.000084112 15 1 0.000003047 0.000021820 -0.000028377 16 1 -0.000029462 -0.000016818 -0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417111 RMS 0.000127925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000465556 RMS 0.000078495 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 41 42 43 Eigenvalues --- -0.04701 -0.00001 0.01225 0.01532 0.01722 Eigenvalues --- 0.02141 0.02226 0.03999 0.04239 0.04662 Eigenvalues --- 0.04734 0.05678 0.06228 0.06823 0.07080 Eigenvalues --- 0.07435 0.08022 0.08323 0.08424 0.09037 Eigenvalues --- 0.09249 0.09928 0.11010 0.15757 0.15867 Eigenvalues --- 0.19493 0.20268 0.20766 0.32636 0.32666 Eigenvalues --- 0.33603 0.33620 0.33627 0.33635 0.33672 Eigenvalues --- 0.33705 0.33841 0.33844 0.36387 0.39532 Eigenvalues --- 0.55462 0.616671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01268 0.50543 -0.05727 -0.00486 -0.00315 R6 R7 R8 R9 R10 1 -0.00881 -0.10582 -0.00597 -0.00720 0.53736 R11 R12 R13 R14 R15 1 -0.01007 -0.06110 -0.00782 0.00260 0.03192 R16 A1 A2 A3 A4 1 0.00237 -0.13043 0.03200 0.02795 0.04121 A5 A6 A7 A8 A9 1 -0.05094 -0.00586 0.01732 -0.15016 -0.03071 A10 A11 A12 A13 A14 1 -0.00969 0.00764 0.06942 0.04257 0.04037 A15 A16 A17 A18 A19 1 -0.02478 -0.00828 -0.16345 0.00717 -0.12298 A20 A21 A22 A23 A24 1 0.02162 -0.07694 0.02757 0.02401 0.01737 A25 A26 A27 A28 A29 1 -0.00429 0.01975 -0.01685 0.01172 0.00513 A30 D1 D2 D3 D4 1 -0.02122 -0.07960 -0.09026 -0.08831 -0.06727 D5 D6 D7 D8 D9 1 -0.07793 -0.07598 -0.07582 -0.08648 -0.08453 D10 D11 D12 D13 D14 1 -0.14842 -0.13749 -0.02572 -0.01479 0.01074 D15 D16 D17 D18 D19 1 0.02167 -0.13764 0.05064 0.06334 -0.14264 D20 D21 D22 D23 D24 1 0.04563 0.05833 -0.31257 -0.12429 -0.11159 D25 D26 D27 D28 D29 1 -0.02195 -0.02941 -0.03014 0.00802 0.00056 D30 D31 D32 D33 D34 1 -0.00017 0.01914 0.01169 0.01095 -0.01025 D35 D36 D37 D38 D39 1 0.02082 0.11666 0.14773 -0.08268 -0.05161 D40 D41 D42 D43 1 0.02579 -0.00236 0.03541 0.00726 RFO step: Lambda0=5.305845110D-07 Lambda=-2.89058930D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.255 Iteration 1 RMS(Cart)= 0.03249318 RMS(Int)= 0.00057350 Iteration 2 RMS(Cart)= 0.00071648 RMS(Int)= 0.00018779 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08012 0.00002 0.00000 0.00069 0.00069 2.08082 R2 4.00632 0.00007 0.00000 -0.01068 -0.01073 3.99559 R3 2.61047 0.00047 0.00000 0.00711 0.00722 2.61769 R4 2.07648 0.00002 0.00000 0.00062 0.00062 2.07710 R5 2.07897 0.00003 0.00000 0.00051 0.00051 2.07948 R6 2.07797 0.00000 0.00000 0.00026 0.00026 2.07824 R7 2.61327 0.00004 0.00000 0.00254 0.00240 2.61567 R8 2.07904 0.00000 0.00000 0.00014 0.00014 2.07917 R9 2.07801 0.00003 0.00000 0.00094 0.00094 2.07895 R10 4.00316 0.00012 0.00000 -0.01664 -0.01669 3.98647 R11 2.08010 0.00003 0.00000 0.00079 0.00079 2.08089 R12 2.61075 0.00042 0.00000 0.00717 0.00719 2.61794 R13 2.07659 0.00002 0.00000 0.00048 0.00048 2.07707 R14 2.08219 0.00001 0.00000 0.00022 0.00022 2.08241 R15 2.64101 -0.00007 0.00000 -0.00128 -0.00114 2.63987 R16 2.08211 0.00003 0.00000 0.00016 0.00016 2.08226 A1 1.55128 -0.00007 0.00000 -0.00380 -0.00379 1.54749 A2 2.11590 0.00001 0.00000 0.00103 0.00103 2.11693 A3 2.00248 0.00001 0.00000 -0.00117 -0.00120 2.00128 A4 1.73228 0.00013 0.00000 0.00997 0.00961 1.74190 A5 1.77463 -0.00006 0.00000 0.00118 0.00144 1.77607 A6 2.09504 -0.00003 0.00000 -0.00290 -0.00288 2.09216 A7 1.57174 0.00007 0.00000 0.01168 0.01208 1.58382 A8 1.58663 -0.00002 0.00000 -0.01091 -0.01056 1.57607 A9 1.91948 -0.00005 0.00000 0.00574 0.00484 1.92432 A10 2.01230 -0.00002 0.00000 -0.00042 -0.00043 2.01187 A11 2.09479 -0.00002 0.00000 -0.00350 -0.00350 2.09129 A12 2.09397 0.00004 0.00000 0.00105 0.00112 2.09509 A13 2.09438 -0.00001 0.00000 0.00080 0.00088 2.09527 A14 2.09398 0.00002 0.00000 -0.00284 -0.00283 2.09115 A15 1.91843 0.00005 0.00000 -0.00447 -0.00536 1.91307 A16 2.01224 -0.00001 0.00000 -0.00136 -0.00140 2.01084 A17 1.57568 -0.00005 0.00000 -0.00533 -0.00500 1.57068 A18 1.58492 0.00000 0.00000 0.01806 0.01847 1.60339 A19 1.55232 -0.00009 0.00000 0.00571 0.00575 1.55807 A20 1.73341 0.00009 0.00000 -0.00631 -0.00668 1.72673 A21 1.77411 -0.00003 0.00000 0.00357 0.00381 1.77793 A22 2.11599 0.00003 0.00000 -0.00021 -0.00024 2.11575 A23 2.00253 0.00000 0.00000 -0.00206 -0.00210 2.00043 A24 2.09425 -0.00002 0.00000 0.00123 0.00134 2.09559 A25 2.08811 0.00007 0.00000 0.00107 0.00111 2.08921 A26 2.11531 -0.00008 0.00000 -0.00022 -0.00030 2.11502 A27 2.06649 0.00000 0.00000 -0.00126 -0.00125 2.06525 A28 2.11541 -0.00006 0.00000 -0.00352 -0.00370 2.11170 A29 2.08797 0.00007 0.00000 0.00245 0.00252 2.09049 A30 2.06658 -0.00002 0.00000 -0.00021 -0.00015 2.06642 D1 0.91816 -0.00002 0.00000 -0.05807 -0.05801 0.86015 D2 2.93054 -0.00003 0.00000 -0.05838 -0.05839 2.87215 D3 -1.21445 -0.00001 0.00000 -0.06061 -0.06063 -1.27508 D4 3.03846 -0.00001 0.00000 -0.05695 -0.05691 2.98155 D5 -1.23235 -0.00002 0.00000 -0.05725 -0.05729 -1.28964 D6 0.90585 0.00000 0.00000 -0.05948 -0.05953 0.84632 D7 -1.08971 -0.00001 0.00000 -0.05613 -0.05606 -1.14576 D8 0.92267 -0.00002 0.00000 -0.05643 -0.05644 0.86623 D9 3.06087 0.00000 0.00000 -0.05866 -0.05868 3.00218 D10 -2.71482 -0.00005 0.00000 0.00632 0.00626 -2.70856 D11 0.60390 0.00001 0.00000 0.00920 0.00925 0.61315 D12 1.92184 -0.00004 0.00000 0.00444 0.00457 1.92641 D13 -1.04263 0.00001 0.00000 0.00732 0.00757 -1.03506 D14 0.01357 -0.00004 0.00000 -0.00259 -0.00253 0.01104 D15 -2.95090 0.00001 0.00000 0.00030 0.00047 -2.95043 D16 1.78645 -0.00002 0.00000 0.06118 0.06110 1.84755 D17 -1.80036 -0.00002 0.00000 0.05218 0.05232 -1.74804 D18 -0.00125 0.00002 0.00000 0.07049 0.07053 0.06928 D19 0.00281 -0.00005 0.00000 0.04439 0.04440 0.04721 D20 2.69918 -0.00006 0.00000 0.03539 0.03563 2.73481 D21 -1.78489 -0.00001 0.00000 0.05370 0.05383 -1.73105 D22 -2.69476 -0.00006 0.00000 0.05184 0.05162 -2.64313 D23 0.00162 -0.00006 0.00000 0.04284 0.04285 0.04447 D24 1.80073 -0.00002 0.00000 0.06114 0.06105 1.86179 D25 1.21672 -0.00002 0.00000 -0.06079 -0.06075 1.15597 D26 -0.90395 -0.00004 0.00000 -0.06111 -0.06099 -0.96495 D27 -3.05835 -0.00004 0.00000 -0.06138 -0.06131 -3.11967 D28 -0.91691 0.00001 0.00000 -0.05831 -0.05835 -0.97526 D29 -3.03758 -0.00002 0.00000 -0.05864 -0.05860 -3.09617 D30 1.09121 -0.00002 0.00000 -0.05890 -0.05892 1.03229 D31 -2.92927 0.00002 0.00000 -0.05708 -0.05707 -2.98635 D32 1.23324 0.00000 0.00000 -0.05740 -0.05732 1.17592 D33 -0.92116 0.00000 0.00000 -0.05767 -0.05764 -0.97880 D34 1.04443 -0.00007 0.00000 0.00492 0.00469 1.04912 D35 -1.92031 0.00001 0.00000 0.01345 0.01333 -1.90698 D36 -0.60406 -0.00002 0.00000 0.00209 0.00206 -0.60200 D37 2.71438 0.00006 0.00000 0.01062 0.01070 2.72508 D38 2.95253 -0.00005 0.00000 0.00550 0.00534 2.95788 D39 -0.01221 0.00002 0.00000 0.01403 0.01399 0.00178 D40 -0.00070 0.00001 0.00000 0.01097 0.01098 0.01028 D41 2.96615 -0.00005 0.00000 0.00282 0.00272 2.96887 D42 -2.96730 0.00006 0.00000 0.01359 0.01370 -2.95360 D43 -0.00045 -0.00001 0.00000 0.00544 0.00545 0.00500 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.114244 0.001800 NO RMS Displacement 0.032504 0.001200 NO Predicted change in Energy=-5.506998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348034 1.404333 0.570756 2 1 0 0.060826 0.988005 1.548840 3 6 0 -1.463929 0.658232 -0.223418 4 1 0 -2.029081 1.104365 0.608736 5 1 0 -1.346880 1.299969 -1.108819 6 6 0 -1.399840 -0.718436 -0.352097 7 1 0 -1.949242 -1.363563 0.349702 8 1 0 -1.189838 -1.166774 -1.334536 9 6 0 0.427703 -1.418816 0.435142 10 1 0 0.100671 -1.102751 1.437989 11 6 0 1.252177 0.752051 -0.251371 12 1 0 1.831161 1.327757 -0.991415 13 6 0 1.296456 -0.642770 -0.314681 14 1 0 1.912017 -1.112487 -1.098647 15 1 0 0.204756 2.489836 0.474347 16 1 0 0.354512 -2.499635 0.249196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101121 0.000000 3 C 2.114377 2.361044 0.000000 4 H 2.396268 2.294570 1.100415 0.000000 5 H 2.388430 3.023592 1.099755 1.858401 0.000000 6 C 2.900494 2.942626 1.384153 2.154471 2.156244 7 H 3.603830 3.317857 2.156769 2.482769 3.095889 8 H 3.550462 3.810655 2.154148 3.104626 2.482021 9 C 2.827527 2.677258 2.885498 3.525956 3.595101 10 H 2.664348 2.094071 2.882587 3.177242 3.788759 11 C 1.385222 2.171579 2.717869 3.410362 2.791152 12 H 2.155437 3.114870 3.449014 4.184717 3.180330 13 C 2.423661 2.767476 3.052975 3.868382 3.375221 14 H 3.401078 3.853332 3.911327 4.833409 4.054683 15 H 1.099155 1.852228 2.574133 2.632037 2.515904 16 H 3.917193 3.733491 3.674535 4.335850 4.379032 6 7 8 9 10 6 C 0.000000 7 H 1.100252 0.000000 8 H 1.100134 1.857977 0.000000 9 C 2.109548 2.379121 2.410752 0.000000 10 H 2.367201 2.335494 3.058825 1.101159 0.000000 11 C 3.034085 3.884095 3.289160 2.421512 2.760470 12 H 3.877499 4.830450 3.932792 3.398297 3.847593 13 C 2.697617 3.390501 2.737945 1.385357 2.171022 14 H 3.417749 4.131594 3.111286 2.156278 3.116985 15 H 3.681134 4.416325 4.311351 3.915202 3.721038 16 H 2.571376 2.570611 2.582585 1.099136 1.851742 11 12 13 14 15 11 C 0.000000 12 H 1.101964 0.000000 13 C 1.396959 2.151013 0.000000 14 H 2.151689 2.443936 1.101886 0.000000 15 H 2.154915 2.478726 3.409926 4.285532 0.000000 16 H 3.410253 4.285853 2.157118 2.483280 4.996793 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 0.384065 1.420527 0.499650 2 1 0 0.097126 1.070463 1.503437 3 6 0 -1.460872 0.688473 -0.228977 4 1 0 -2.000552 1.199527 0.582492 5 1 0 -1.335692 1.274231 -1.151299 6 6 0 -1.441648 -0.694657 -0.278577 7 1 0 -2.001502 -1.280493 0.465677 8 1 0 -1.259001 -1.205165 -1.235821 9 6 0 0.373480 -1.406852 0.526580 10 1 0 0.070002 -1.023410 1.513202 11 6 0 1.256219 0.693488 -0.293824 12 1 0 1.842951 1.206909 -1.072586 13 6 0 1.255954 -0.703368 -0.276890 14 1 0 1.845922 -1.236801 -1.039477 15 1 0 0.273559 2.502735 0.342308 16 1 0 0.263997 -2.493665 0.404299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763523 3.8674078 2.4591952 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 125.0253011828 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= 100.698078 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.457D-01 DiagD=T ESCF= 19.982453 Diff=-0.807D+02 RMSDP= 0.456D-01. It= 3 PL= 0.248D-01 DiagD=F ESCF= 5.998359 Diff=-0.140D+02 RMSDP= 0.426D-01. It= 4 PL= 0.608D-02 DiagD=F ESCF= -1.030512 Diff=-0.703D+01 RMSDP= 0.726D-02. It= 5 PL= 0.508D-02 DiagD=F ESCF= 3.117774 Diff= 0.415D+01 RMSDP= 0.342D-02. It= 6 PL= 0.182D-02 DiagD=F ESCF= 3.051266 Diff=-0.665D-01 RMSDP= 0.174D-02. It= 7 PL= 0.515D-03 DiagD=F ESCF= 3.037918 Diff=-0.133D-01 RMSDP= 0.521D-03. It= 8 PL= 0.166D-03 DiagD=F ESCF= 3.040428 Diff= 0.251D-02 RMSDP= 0.349D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.039858 Diff=-0.570D-03 RMSDP= 0.612D-03. It= 10 PL= 0.649D-04 DiagD=F ESCF= 3.038659 Diff=-0.120D-02 RMSDP= 0.126D-03. It= 11 PL= 0.314D-04 DiagD=F ESCF= 3.039216 Diff= 0.557D-03 RMSDP= 0.710D-04. It= 12 PL= 0.193D-04 DiagD=F ESCF= 3.039192 Diff=-0.242D-04 RMSDP= 0.122D-03. It= 13 PL= 0.159D-04 DiagD=F ESCF= 3.039143 Diff=-0.488D-04 RMSDP= 0.257D-04. 4-point extrapolation. It= 14 PL= 0.608D-05 DiagD=F ESCF= 3.039165 Diff= 0.218D-04 RMSDP= 0.151D-04. It= 15 PL= 0.585D-05 DiagD=F ESCF= 3.039166 Diff= 0.128D-05 RMSDP= 0.518D-04. It= 16 PL= 0.257D-05 DiagD=F ESCF= 3.039156 Diff=-0.103D-04 RMSDP= 0.197D-05. It= 17 PL= 0.425D-05 DiagD=F ESCF= 3.039162 Diff= 0.672D-05 RMSDP= 0.363D-05. It= 18 PL= 0.139D-05 DiagD=F ESCF= 3.039162 Diff=-0.571D-07 RMSDP= 0.405D-05. It= 19 PL= 0.678D-06 DiagD=F ESCF= 3.039162 Diff=-0.580D-07 RMSDP= 0.146D-05. It= 20 PL= 0.392D-06 DiagD=F ESCF= 3.039162 Diff= 0.989D-08 RMSDP= 0.952D-06. 3-point extrapolation. It= 21 PL= 0.281D-06 DiagD=F ESCF= 3.039162 Diff=-0.427D-08 RMSDP= 0.213D-05. It= 22 PL= 0.111D-05 DiagD=F ESCF= 3.039162 Diff=-0.319D-08 RMSDP= 0.102D-05. It= 23 PL= 0.387D-06 DiagD=F ESCF= 3.039162 Diff= 0.620D-08 RMSDP= 0.897D-06. It= 24 PL= 0.267D-06 DiagD=F ESCF= 3.039162 Diff=-0.372D-08 RMSDP= 0.206D-05. It= 25 PL= 0.175D-06 DiagD=F ESCF= 3.039162 Diff=-0.124D-07 RMSDP= 0.234D-06. It= 26 PL= 0.935D-07 DiagD=F ESCF= 3.039162 Diff= 0.791D-08 RMSDP= 0.973D-07. Energy= 0.111689338807 NIter= 27. Dipole moment= -0.219875 -0.005762 0.047273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979326 -0.001667149 -0.001548244 2 1 0.000748817 0.000038255 -0.000055149 3 6 0.001895471 0.002486287 0.000715445 4 1 -0.000502237 -0.000040694 -0.000396511 5 1 -0.000065077 -0.000160901 -0.000113155 6 6 0.002153372 -0.002344210 0.000647419 7 1 -0.000065247 0.000097485 0.000165481 8 1 -0.000510764 0.000038075 0.000094635 9 6 -0.001264475 0.001489502 -0.001752044 10 1 0.000618467 -0.000106132 -0.000009573 11 6 -0.000914273 -0.001152685 0.000784905 12 1 -0.000067780 0.000156196 0.000397906 13 6 -0.001269556 0.001278298 0.000859645 14 1 -0.000006053 -0.000199283 0.000497210 15 1 0.000047842 -0.000208381 -0.000029811 16 1 0.000180820 0.000295337 -0.000258160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486287 RMS 0.000947133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001964321 RMS 0.000496954 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 42 43 44 Eigenvalues --- -0.07732 0.00185 0.01068 0.01512 0.01975 Eigenvalues --- 0.02148 0.02218 0.03474 0.04231 0.04369 Eigenvalues --- 0.04820 0.05630 0.06322 0.06567 0.07078 Eigenvalues --- 0.07347 0.08004 0.08288 0.08446 0.08943 Eigenvalues --- 0.09280 0.09919 0.10963 0.15731 0.15895 Eigenvalues --- 0.19345 0.20271 0.20328 0.32641 0.32666 Eigenvalues --- 0.33605 0.33621 0.33626 0.33635 0.33666 Eigenvalues --- 0.33705 0.33840 0.33844 0.36615 0.39264 Eigenvalues --- 0.54212 0.620591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00805 0.60753 -0.06588 -0.00602 -0.00996 R6 R7 R8 R9 R10 1 -0.00943 -0.13056 -0.00790 -0.00473 0.50254 R11 R12 R13 R14 R15 1 -0.00511 -0.04299 -0.00147 0.00673 0.07595 R16 A1 A2 A3 A4 1 0.00761 -0.13463 0.02398 0.01454 -0.04087 A5 A6 A7 A8 A9 1 -0.00926 0.03477 -0.05912 -0.12286 -0.01567 A10 A11 A12 A13 A14 1 0.00374 0.04358 0.03607 0.04561 0.01876 A15 A16 A17 A18 A19 1 -0.02186 -0.00504 -0.09704 -0.02165 -0.10153 A20 A21 A22 A23 A24 1 -0.01833 -0.02876 0.03506 0.00299 0.02055 A25 A26 A27 A28 A29 1 0.00121 0.01678 -0.01771 0.02430 0.00316 A30 D1 D2 D3 D4 1 -0.02774 0.01052 0.01148 -0.00697 0.00634 D5 D6 D7 D8 D9 1 0.00730 -0.01115 0.02574 0.02670 0.00825 D10 D11 D12 D13 D14 1 -0.21305 -0.21298 -0.03255 -0.03248 -0.00734 D15 D16 D17 D18 D19 1 -0.00728 -0.09873 0.04787 0.01529 -0.03592 D20 D21 D22 D23 D24 1 0.11068 0.07810 -0.24604 -0.09944 -0.13202 D25 D26 D27 D28 D29 1 0.00029 -0.01589 -0.02200 -0.00350 -0.01968 D30 D31 D32 D33 D34 1 -0.02579 0.00536 -0.01082 -0.01693 0.03895 D35 D36 D37 D38 D39 1 0.04367 0.16365 0.16836 -0.00061 0.00411 D40 D41 D42 D43 1 0.02109 0.01955 0.01931 0.01777 RFO step: Lambda0=8.789800076D-05 Lambda=-1.93902548D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02817293 RMS(Int)= 0.00043393 Iteration 2 RMS(Cart)= 0.00053769 RMS(Int)= 0.00013861 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08082 -0.00026 0.00000 -0.00074 -0.00074 2.08007 R2 3.99559 -0.00162 0.00000 0.00828 0.00825 4.00384 R3 2.61769 -0.00186 0.00000 -0.00648 -0.00639 2.61130 R4 2.07710 -0.00021 0.00000 -0.00050 -0.00050 2.07660 R5 2.07948 -0.00006 0.00000 -0.00025 -0.00025 2.07923 R6 2.07824 -0.00001 0.00000 -0.00022 -0.00022 2.07801 R7 2.61567 0.00126 0.00000 -0.00208 -0.00218 2.61349 R8 2.07917 0.00008 0.00000 -0.00009 -0.00009 2.07908 R9 2.07895 -0.00020 0.00000 -0.00089 -0.00089 2.07807 R10 3.98647 -0.00196 0.00000 0.01831 0.01828 4.00474 R11 2.08089 -0.00022 0.00000 -0.00082 -0.00082 2.08007 R12 2.61794 -0.00184 0.00000 -0.00691 -0.00690 2.61104 R13 2.07707 -0.00026 0.00000 -0.00056 -0.00056 2.07651 R14 2.08241 -0.00022 0.00000 -0.00030 -0.00030 2.08211 R15 2.63987 -0.00184 0.00000 0.00038 0.00048 2.64035 R16 2.08226 -0.00027 0.00000 -0.00024 -0.00024 2.08203 A1 1.54749 0.00039 0.00000 0.00292 0.00293 1.55042 A2 2.11693 -0.00024 0.00000 -0.00027 -0.00026 2.11667 A3 2.00128 0.00010 0.00000 0.00158 0.00156 2.00284 A4 1.74190 0.00025 0.00000 -0.00606 -0.00632 1.73558 A5 1.77607 -0.00020 0.00000 -0.00209 -0.00191 1.77416 A6 2.09216 -0.00004 0.00000 0.00095 0.00097 2.09313 A7 1.58382 0.00042 0.00000 -0.00809 -0.00779 1.57603 A8 1.57607 0.00038 0.00000 0.00752 0.00776 1.58383 A9 1.92432 -0.00055 0.00000 -0.00395 -0.00461 1.91971 A10 2.01187 0.00000 0.00000 -0.00019 -0.00021 2.01166 A11 2.09129 -0.00004 0.00000 0.00192 0.00193 2.09323 A12 2.09509 -0.00005 0.00000 0.00026 0.00031 2.09540 A13 2.09527 0.00002 0.00000 -0.00114 -0.00107 2.09420 A14 2.09115 -0.00009 0.00000 0.00365 0.00367 2.09482 A15 1.91307 -0.00028 0.00000 0.00518 0.00452 1.91758 A16 2.01084 0.00001 0.00000 0.00102 0.00096 2.01180 A17 1.57068 0.00022 0.00000 0.00101 0.00125 1.57193 A18 1.60339 0.00023 0.00000 -0.01477 -0.01446 1.58893 A19 1.55807 0.00035 0.00000 -0.00653 -0.00650 1.55157 A20 1.72673 0.00024 0.00000 0.00705 0.00677 1.73350 A21 1.77793 -0.00017 0.00000 -0.00477 -0.00458 1.77334 A22 2.11575 -0.00028 0.00000 0.00041 0.00038 2.11614 A23 2.00043 0.00015 0.00000 0.00242 0.00238 2.00282 A24 2.09559 -0.00004 0.00000 -0.00130 -0.00121 2.09438 A25 2.08921 -0.00034 0.00000 -0.00115 -0.00112 2.08809 A26 2.11502 0.00011 0.00000 0.00030 0.00025 2.11526 A27 2.06525 0.00026 0.00000 0.00099 0.00100 2.06625 A28 2.11170 0.00019 0.00000 0.00290 0.00276 2.11446 A29 2.09049 -0.00040 0.00000 -0.00205 -0.00199 2.08850 A30 2.06642 0.00024 0.00000 0.00002 0.00007 2.06650 D1 0.86015 0.00016 0.00000 0.04837 0.04841 0.90857 D2 2.87215 0.00018 0.00000 0.04821 0.04820 2.92035 D3 -1.27508 0.00016 0.00000 0.05085 0.05084 -1.22425 D4 2.98155 0.00001 0.00000 0.04817 0.04819 3.02975 D5 -1.28964 0.00003 0.00000 0.04801 0.04799 -1.24165 D6 0.84632 0.00001 0.00000 0.05065 0.05062 0.89694 D7 -1.14576 -0.00001 0.00000 0.04627 0.04631 -1.09945 D8 0.86623 0.00000 0.00000 0.04611 0.04610 0.91233 D9 3.00218 -0.00002 0.00000 0.04875 0.04874 3.05092 D10 -2.70856 0.00046 0.00000 -0.00642 -0.00647 -2.71503 D11 0.61315 0.00031 0.00000 -0.00743 -0.00739 0.60576 D12 1.92641 -0.00011 0.00000 -0.00606 -0.00596 1.92044 D13 -1.03506 -0.00026 0.00000 -0.00707 -0.00689 -1.04195 D14 0.01104 -0.00001 0.00000 0.00019 0.00022 0.01126 D15 -2.95043 -0.00017 0.00000 -0.00082 -0.00070 -2.95113 D16 1.84755 -0.00003 0.00000 -0.05636 -0.05641 1.79114 D17 -1.74804 -0.00018 0.00000 -0.04729 -0.04717 -1.79520 D18 0.06928 -0.00013 0.00000 -0.06052 -0.06046 0.00882 D19 0.04721 -0.00017 0.00000 -0.04448 -0.04448 0.00273 D20 2.73481 -0.00032 0.00000 -0.03541 -0.03524 2.69957 D21 -1.73105 -0.00027 0.00000 -0.04864 -0.04853 -1.77959 D22 -2.64313 0.00006 0.00000 -0.04942 -0.04958 -2.69271 D23 0.04447 -0.00009 0.00000 -0.04034 -0.04034 0.00413 D24 1.86179 -0.00004 0.00000 -0.05358 -0.05363 1.80815 D25 1.15597 0.00002 0.00000 0.05239 0.05241 1.20837 D26 -0.96495 0.00022 0.00000 0.05255 0.05264 -0.91231 D27 -3.11967 0.00023 0.00000 0.05299 0.05304 -3.06663 D28 -0.97526 -0.00003 0.00000 0.05204 0.05202 -0.92324 D29 -3.09617 0.00017 0.00000 0.05220 0.05225 -3.04393 D30 1.03229 0.00019 0.00000 0.05265 0.05265 1.08494 D31 -2.98635 -0.00005 0.00000 0.05121 0.05120 -2.93515 D32 1.17592 0.00015 0.00000 0.05137 0.05143 1.22735 D33 -0.97880 0.00017 0.00000 0.05182 0.05183 -0.92696 D34 1.04912 0.00026 0.00000 -0.00525 -0.00542 1.04369 D35 -1.90698 0.00004 0.00000 -0.01075 -0.01084 -1.91782 D36 -0.60200 -0.00024 0.00000 -0.00196 -0.00198 -0.60399 D37 2.72508 -0.00046 0.00000 -0.00746 -0.00740 2.71768 D38 2.95788 0.00020 0.00000 -0.00680 -0.00691 2.95096 D39 0.00178 -0.00002 0.00000 -0.01230 -0.01233 -0.01055 D40 0.01028 -0.00002 0.00000 -0.00914 -0.00914 0.00114 D41 2.96887 0.00014 0.00000 -0.00393 -0.00401 2.96487 D42 -2.95360 -0.00011 0.00000 -0.00992 -0.00984 -2.96344 D43 0.00500 0.00005 0.00000 -0.00472 -0.00471 0.00029 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.102018 0.001800 NO RMS Displacement 0.028162 0.001200 NO Predicted change in Energy=-5.951343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344875 1.398422 0.582934 2 1 0 0.049817 0.967222 1.551752 3 6 0 -1.460547 0.661687 -0.245765 4 1 0 -2.033683 1.141300 0.561766 5 1 0 -1.314616 1.275730 -1.146241 6 6 0 -1.412597 -0.717743 -0.332731 7 1 0 -1.949396 -1.334171 0.403688 8 1 0 -1.224567 -1.201751 -1.302084 9 6 0 0.437772 -1.423148 0.422004 10 1 0 0.116463 -1.122822 1.431042 11 6 0 1.250499 0.758148 -0.241310 12 1 0 1.831348 1.343966 -0.971660 13 6 0 1.297012 -0.636046 -0.320481 14 1 0 1.912859 -1.095857 -1.109901 15 1 0 0.200368 2.484573 0.499558 16 1 0 0.363898 -2.500196 0.217150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100728 0.000000 3 C 2.118742 2.367618 0.000000 4 H 2.392508 2.313298 1.100282 0.000000 5 H 2.399794 3.039082 1.099637 1.858068 0.000000 6 C 2.899190 2.920452 1.383000 2.154510 2.155303 7 H 3.572516 3.257501 2.155043 2.481945 3.101097 8 H 3.574541 3.804323 2.154970 3.101370 2.484010 9 C 2.827682 2.672210 2.897597 3.564270 3.579692 10 H 2.669856 2.094587 2.912578 3.241144 3.800450 11 C 1.381841 2.168046 2.712766 3.402586 2.768864 12 H 2.151588 3.111816 3.439332 4.163044 3.151543 13 C 2.421112 2.762466 3.048578 3.876964 3.340265 14 H 3.397895 3.848586 3.900713 4.834722 4.005289 15 H 1.098890 1.852601 2.576249 2.607534 2.542663 16 H 3.915786 3.728645 3.679727 4.373517 4.351305 6 7 8 9 10 6 C 0.000000 7 H 1.100204 0.000000 8 H 1.099665 1.858108 0.000000 9 C 2.119219 2.388896 2.405175 0.000000 10 H 2.369179 2.316872 3.045418 1.100724 0.000000 11 C 3.046095 3.877261 3.330526 2.420447 2.760589 12 H 3.896416 4.833014 3.991049 3.397244 3.846928 13 C 2.710869 3.398671 2.764404 1.381704 2.167598 14 H 3.435931 4.155088 3.145090 2.151681 3.111938 15 H 3.680922 4.383318 4.343425 3.915694 3.726661 16 H 2.575936 2.597256 2.552891 1.098843 1.852543 11 12 13 14 15 11 C 0.000000 12 H 1.101807 0.000000 13 C 1.397215 2.151743 0.000000 14 H 2.151861 2.445095 1.101761 0.000000 15 H 2.152256 2.474988 3.407838 4.282810 0.000000 16 H 3.407793 4.283020 2.152860 2.476391 4.995440 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 0.381899 1.415197 0.510288 2 1 0 0.088873 1.050649 1.506702 3 6 0 -1.458116 0.689092 -0.248781 4 1 0 -2.003495 1.232788 0.537080 5 1 0 -1.307422 1.244783 -1.185638 6 6 0 -1.454082 -0.693886 -0.255377 7 1 0 -1.998049 -1.249113 0.523258 8 1 0 -1.296245 -1.239175 -1.197190 9 6 0 0.385235 -1.412480 0.513791 10 1 0 0.089155 -1.043938 1.507827 11 6 0 1.254354 0.699685 -0.287428 12 1 0 1.841496 1.223326 -1.058818 13 6 0 1.256618 -0.697526 -0.285357 14 1 0 1.845576 -1.221763 -1.054890 15 1 0 0.269661 2.498693 0.365379 16 1 0 0.274996 -2.496738 0.373476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782878 3.8576117 2.4541246 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 125.0073041577 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= 8.798719 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.431009 Diff=-0.537D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072383 Diff=-0.359D+00 RMSDP= 0.248D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.026267 Diff=-0.461D-01 RMSDP= 0.327D-03. It= 5 PL= 0.548D-03 DiagD=F ESCF= 3.038053 Diff= 0.118D-01 RMSDP= 0.209D-03. It= 6 PL= 0.229D-03 DiagD=F ESCF= 3.037819 Diff=-0.235D-03 RMSDP= 0.267D-03. It= 7 PL= 0.775D-04 DiagD=F ESCF= 3.037548 Diff=-0.270D-03 RMSDP= 0.802D-04. It= 8 PL= 0.463D-04 DiagD=F ESCF= 3.037611 Diff= 0.626D-04 RMSDP= 0.607D-04. 3-point extrapolation. It= 9 PL= 0.295D-04 DiagD=F ESCF= 3.037593 Diff=-0.182D-04 RMSDP= 0.133D-03. It= 10 PL= 0.104D-03 DiagD=F ESCF= 3.037581 Diff=-0.120D-04 RMSDP= 0.732D-04. It= 11 PL= 0.348D-04 DiagD=F ESCF= 3.037603 Diff= 0.229D-04 RMSDP= 0.553D-04. It= 12 PL= 0.232D-04 DiagD=F ESCF= 3.037588 Diff=-0.151D-04 RMSDP= 0.134D-03. 3-point extrapolation. It= 13 PL= 0.389D-05 DiagD=F ESCF= 3.037534 Diff=-0.542D-04 RMSDP= 0.919D-05. It= 14 PL= 0.245D-05 DiagD=F ESCF= 3.037571 Diff= 0.370D-04 RMSDP= 0.685D-05. It= 15 PL= 0.172D-05 DiagD=F ESCF= 3.037568 Diff=-0.278D-05 RMSDP= 0.157D-04. It= 16 PL= 0.953D-06 DiagD=F ESCF= 3.037568 Diff=-0.752D-06 RMSDP= 0.138D-05. 4-point extrapolation. It= 17 PL= 0.556D-06 DiagD=F ESCF= 3.037568 Diff= 0.453D-06 RMSDP= 0.105D-05. It= 18 PL= 0.528D-06 DiagD=F ESCF= 3.037568 Diff= 0.220D-07 RMSDP= 0.702D-06. It= 19 PL= 0.227D-06 DiagD=F ESCF= 3.037568 Diff=-0.314D-07 RMSDP= 0.531D-06. It= 20 PL= 0.160D-06 DiagD=F ESCF= 3.037568 Diff=-0.139D-08 RMSDP= 0.402D-06. 3-point extrapolation. It= 21 PL= 0.129D-06 DiagD=F ESCF= 3.037568 Diff=-0.800D-09 RMSDP= 0.112D-05. It= 22 PL= 0.542D-06 DiagD=F ESCF= 3.037568 Diff=-0.308D-09 RMSDP= 0.458D-06. It= 23 PL= 0.147D-06 DiagD=F ESCF= 3.037568 Diff= 0.617D-09 RMSDP= 0.346D-06. It= 24 PL= 0.105D-06 DiagD=F ESCF= 3.037568 Diff=-0.584D-09 RMSDP= 0.955D-06. It= 25 PL= 0.294D-07 DiagD=F ESCF= 3.037568 Diff=-0.266D-08 RMSDP= 0.319D-07. Energy= 0.111630757706 NIter= 26. Dipole moment= -0.215091 -0.000952 0.049500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090903 0.000129941 0.000067838 2 1 0.000040604 -0.000016040 0.000010776 3 6 -0.000020408 0.000072684 -0.000030044 4 1 0.000042676 0.000030448 -0.000020849 5 1 -0.000005915 -0.000073836 -0.000034596 6 6 0.000121274 -0.000038053 0.000072553 7 1 -0.000046247 0.000000736 -0.000000780 8 1 0.000042385 0.000031543 0.000059319 9 6 -0.000252637 -0.000238836 0.000017834 10 1 0.000003223 -0.000016743 0.000029547 11 6 0.000108186 0.000123266 -0.000076242 12 1 0.000019132 0.000031911 -0.000013947 13 6 0.000054938 0.000011370 -0.000143487 14 1 0.000046286 -0.000037320 -0.000011816 15 1 -0.000074246 0.000025789 0.000057019 16 1 0.000011652 -0.000036860 0.000016876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252637 RMS 0.000075466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000280430 RMS 0.000057535 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 41 42 43 44 45 Eigenvalues --- -0.07717 0.00171 0.01356 0.01494 0.01873 Eigenvalues --- 0.02142 0.02244 0.03381 0.04213 0.04373 Eigenvalues --- 0.04809 0.05669 0.06314 0.06545 0.07075 Eigenvalues --- 0.07346 0.08017 0.08314 0.08437 0.08974 Eigenvalues --- 0.09260 0.09908 0.10949 0.15743 0.15901 Eigenvalues --- 0.19374 0.20260 0.20328 0.32642 0.32666 Eigenvalues --- 0.33605 0.33621 0.33626 0.33636 0.33665 Eigenvalues --- 0.33705 0.33841 0.33846 0.36627 0.39368 Eigenvalues --- 0.54080 0.622781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00831 0.61235 -0.06515 -0.00566 -0.01023 R6 R7 R8 R9 R10 1 -0.00981 -0.13107 -0.00777 -0.00546 0.50483 R11 R12 R13 R14 R15 1 -0.00498 -0.04268 -0.00141 0.00718 0.07771 R16 A1 A2 A3 A4 1 0.00806 -0.13391 0.02464 0.01521 -0.03938 A5 A6 A7 A8 A9 1 -0.01339 0.03316 -0.06006 -0.12558 -0.01498 A10 A11 A12 A13 A14 1 0.00452 0.04206 0.03720 0.04610 0.01835 A15 A16 A17 A18 A19 1 -0.01949 -0.00412 -0.10023 -0.02616 -0.10202 A20 A21 A22 A23 A24 1 -0.01883 -0.03111 0.03304 0.00384 0.02231 A25 A26 A27 A28 A29 1 0.00014 0.01864 -0.01741 0.02548 0.00272 A30 D1 D2 D3 D4 1 -0.02723 0.00662 0.00863 -0.00967 0.00415 D5 D6 D7 D8 D9 1 0.00615 -0.01215 0.02124 0.02325 0.00495 D10 D11 D12 D13 D14 1 -0.20005 -0.20720 -0.02154 -0.02870 0.00850 D15 D16 D17 D18 D19 1 0.00134 -0.09791 0.05514 0.01821 -0.03336 D20 D21 D22 D23 D24 1 0.11968 0.08275 -0.24768 -0.09463 -0.13157 D25 D26 D27 D28 D29 1 0.00190 -0.01177 -0.01871 -0.00093 -0.01461 D30 D31 D32 D33 D34 1 -0.02154 0.00551 -0.00817 -0.01510 0.03791 D35 D36 D37 D38 D39 1 0.03440 0.16388 0.16037 -0.00408 -0.00759 D40 D41 D42 D43 1 0.02068 0.02707 0.01191 0.01830 RFO step: Lambda0=1.010722507D-07 Lambda=-5.73330175D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511859 RMS(Int)= 0.00001431 Iteration 2 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08007 0.00000 0.00000 0.00009 0.00009 2.08017 R2 4.00384 -0.00001 0.00000 0.00169 0.00168 4.00553 R3 2.61130 0.00019 0.00000 0.00079 0.00079 2.61209 R4 2.07660 0.00003 0.00000 0.00005 0.00005 2.07665 R5 2.07923 -0.00002 0.00000 -0.00019 -0.00019 2.07905 R6 2.07801 -0.00001 0.00000 -0.00008 -0.00008 2.07794 R7 2.61349 0.00006 0.00000 -0.00009 -0.00010 2.61339 R8 2.07908 0.00002 0.00000 0.00003 0.00003 2.07912 R9 2.07807 -0.00006 0.00000 -0.00016 -0.00016 2.07791 R10 4.00474 -0.00010 0.00000 -0.00146 -0.00146 4.00328 R11 2.08007 0.00002 0.00000 0.00015 0.00015 2.08022 R12 2.61104 0.00028 0.00000 0.00136 0.00136 2.61240 R13 2.07651 0.00003 0.00000 0.00021 0.00021 2.07672 R14 2.08211 0.00004 0.00000 0.00018 0.00018 2.08229 R15 2.64035 0.00026 0.00000 0.00096 0.00096 2.64131 R16 2.08203 0.00005 0.00000 0.00029 0.00029 2.08232 A1 1.55042 0.00003 0.00000 0.00106 0.00105 1.55147 A2 2.11667 0.00000 0.00000 -0.00053 -0.00053 2.11614 A3 2.00284 -0.00002 0.00000 -0.00039 -0.00040 2.00245 A4 1.73558 -0.00009 0.00000 -0.00265 -0.00266 1.73292 A5 1.77416 0.00002 0.00000 -0.00032 -0.00032 1.77384 A6 2.09313 0.00004 0.00000 0.00168 0.00168 2.09481 A7 1.57603 -0.00003 0.00000 -0.00333 -0.00332 1.57271 A8 1.58383 0.00000 0.00000 0.00272 0.00273 1.58656 A9 1.91971 0.00004 0.00000 -0.00056 -0.00058 1.91913 A10 2.01166 0.00001 0.00000 0.00047 0.00047 2.01213 A11 2.09323 0.00001 0.00000 0.00128 0.00128 2.09451 A12 2.09540 -0.00003 0.00000 -0.00121 -0.00121 2.09419 A13 2.09420 0.00000 0.00000 -0.00006 -0.00006 2.09414 A14 2.09482 -0.00002 0.00000 -0.00052 -0.00052 2.09430 A15 1.91758 0.00012 0.00000 0.00163 0.00160 1.91919 A16 2.01180 0.00001 0.00000 0.00034 0.00034 2.01215 A17 1.57193 -0.00003 0.00000 0.00295 0.00296 1.57489 A18 1.58893 -0.00007 0.00000 -0.00403 -0.00402 1.58491 A19 1.55157 0.00003 0.00000 -0.00011 -0.00011 1.55146 A20 1.73350 -0.00011 0.00000 0.00047 0.00046 1.73396 A21 1.77334 0.00007 0.00000 0.00042 0.00042 1.77377 A22 2.11614 -0.00001 0.00000 -0.00005 -0.00005 2.11609 A23 2.00282 -0.00002 0.00000 -0.00036 -0.00036 2.00246 A24 2.09438 0.00003 0.00000 0.00008 0.00008 2.09447 A25 2.08809 -0.00002 0.00000 0.00014 0.00015 2.08824 A26 2.11526 0.00001 0.00000 -0.00017 -0.00018 2.11509 A27 2.06625 0.00000 0.00000 0.00016 0.00016 2.06641 A28 2.11446 0.00004 0.00000 0.00092 0.00092 2.11538 A29 2.08850 -0.00003 0.00000 -0.00041 -0.00041 2.08809 A30 2.06650 -0.00001 0.00000 -0.00021 -0.00021 2.06629 D1 0.90857 0.00003 0.00000 0.01009 0.01009 0.91866 D2 2.92035 0.00004 0.00000 0.01053 0.01053 2.93088 D3 -1.22425 0.00002 0.00000 0.01027 0.01027 -1.21398 D4 3.02975 0.00002 0.00000 0.00954 0.00954 3.03928 D5 -1.24165 0.00004 0.00000 0.00998 0.00998 -1.23167 D6 0.89694 0.00002 0.00000 0.00972 0.00971 0.90665 D7 -1.09945 0.00004 0.00000 0.01029 0.01029 -1.08917 D8 0.91233 0.00006 0.00000 0.01073 0.01073 0.92306 D9 3.05092 0.00004 0.00000 0.01047 0.01046 3.06138 D10 -2.71503 0.00000 0.00000 -0.00027 -0.00027 -2.71529 D11 0.60576 0.00002 0.00000 -0.00118 -0.00118 0.60458 D12 1.92044 0.00001 0.00000 0.00024 0.00024 1.92069 D13 -1.04195 0.00004 0.00000 -0.00067 -0.00067 -1.04262 D14 0.01126 0.00003 0.00000 0.00177 0.00177 0.01304 D15 -2.95113 0.00005 0.00000 0.00086 0.00086 -2.95027 D16 1.79114 0.00003 0.00000 -0.00644 -0.00645 1.78470 D17 -1.79520 0.00001 0.00000 -0.00696 -0.00696 -1.80217 D18 0.00882 -0.00001 0.00000 -0.01120 -0.01121 -0.00239 D19 0.00273 0.00004 0.00000 -0.00252 -0.00252 0.00022 D20 2.69957 0.00001 0.00000 -0.00304 -0.00303 2.69654 D21 -1.77959 0.00000 0.00000 -0.00728 -0.00728 -1.78687 D22 -2.69271 0.00005 0.00000 -0.00400 -0.00401 -2.69672 D23 0.00413 0.00002 0.00000 -0.00453 -0.00453 -0.00040 D24 1.80815 0.00001 0.00000 -0.00877 -0.00877 1.79938 D25 1.20837 0.00002 0.00000 0.00972 0.00973 1.21810 D26 -0.91231 0.00004 0.00000 0.00976 0.00976 -0.90255 D27 -3.06663 0.00002 0.00000 0.00936 0.00937 -3.05726 D28 -0.92324 0.00001 0.00000 0.00815 0.00815 -0.91509 D29 -3.04393 0.00002 0.00000 0.00819 0.00818 -3.03574 D30 1.08494 0.00000 0.00000 0.00779 0.00779 1.09273 D31 -2.93515 0.00000 0.00000 0.00779 0.00779 -2.92735 D32 1.22735 0.00001 0.00000 0.00783 0.00783 1.23518 D33 -0.92696 -0.00001 0.00000 0.00743 0.00743 -0.91953 D34 1.04369 -0.00004 0.00000 -0.00058 -0.00059 1.04311 D35 -1.91782 -0.00004 0.00000 -0.00253 -0.00253 -1.92036 D36 -0.60399 0.00000 0.00000 -0.00073 -0.00073 -0.60472 D37 2.71768 0.00000 0.00000 -0.00268 -0.00268 2.71501 D38 2.95096 -0.00001 0.00000 0.00027 0.00027 2.95123 D39 -0.01055 -0.00001 0.00000 -0.00168 -0.00168 -0.01223 D40 0.00114 -0.00001 0.00000 -0.00162 -0.00161 -0.00047 D41 2.96487 -0.00001 0.00000 0.00029 0.00029 2.96515 D42 -2.96344 0.00002 0.00000 -0.00252 -0.00251 -2.96595 D43 0.00029 0.00002 0.00000 -0.00061 -0.00061 -0.00033 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.015769 0.001800 NO RMS Displacement 0.005118 0.001200 NO Predicted change in Energy=-2.825208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344268 1.398644 0.585664 2 1 0 0.048699 0.964270 1.552963 3 6 0 -1.459157 0.661896 -0.249624 4 1 0 -2.032406 1.148542 0.553473 5 1 0 -1.308862 1.269283 -1.153839 6 6 0 -1.413715 -0.718056 -0.328440 7 1 0 -1.951118 -1.329109 0.412032 8 1 0 -1.227686 -1.207598 -1.295302 9 6 0 0.438067 -1.424578 0.419585 10 1 0 0.118818 -1.127423 1.430303 11 6 0 1.250022 0.759916 -0.240335 12 1 0 1.831676 1.347339 -0.968893 13 6 0 1.296146 -0.634625 -0.322554 14 1 0 1.912180 -1.092763 -1.113013 15 1 0 0.198077 2.484842 0.505567 16 1 0 0.364497 -2.501266 0.212136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100776 0.000000 3 C 2.119634 2.369468 0.000000 4 H 2.390014 2.316016 1.100184 0.000000 5 H 2.403215 3.043481 1.099596 1.858228 0.000000 6 C 2.899398 2.916941 1.382948 2.155165 2.154482 7 H 3.569255 3.249704 2.154975 2.483016 3.100981 8 H 3.577929 3.802470 2.154537 3.101119 2.482245 9 C 2.829658 2.672592 2.898392 3.569609 3.575516 10 H 2.673062 2.096459 2.917846 3.252170 3.802665 11 C 1.382259 2.168145 2.710968 3.399338 2.764387 12 H 2.152130 3.112155 3.437551 4.157914 3.146947 13 C 2.421800 2.762273 3.045978 3.876385 3.331961 14 H 3.398671 3.848555 3.897459 4.833258 3.994501 15 H 1.098915 1.852429 2.576794 2.600585 2.549917 16 H 3.917809 3.729273 3.680290 4.379812 4.345464 6 7 8 9 10 6 C 0.000000 7 H 1.100222 0.000000 8 H 1.099582 1.858255 0.000000 9 C 2.118445 2.391104 2.400553 0.000000 10 H 2.368420 2.315640 3.041122 1.100805 0.000000 11 C 3.047566 3.877745 3.335133 2.422144 2.762735 12 H 3.899819 4.835272 3.999242 3.399050 3.848957 13 C 2.711151 3.400978 2.764826 1.382424 2.168285 14 H 3.437664 4.160132 3.147249 2.152201 3.112203 15 H 3.681303 4.378814 4.348568 3.917723 3.729595 16 H 2.575674 2.603073 2.545780 1.098955 1.852493 11 12 13 14 15 11 C 0.000000 12 H 1.101900 0.000000 13 C 1.397724 2.152377 0.000000 14 H 2.152310 2.445679 1.101914 0.000000 15 H 2.153678 2.477215 3.409195 4.284531 0.000000 16 H 3.409427 4.284763 2.153650 2.476938 4.997506 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 -0.391255 -1.412839 0.512733 2 1 0 -0.094773 -1.047416 1.507857 3 6 0 1.451712 -0.698933 -0.253201 4 1 0 1.993390 -1.253430 0.527517 5 1 0 1.292840 -1.246246 -1.193583 6 6 0 1.459757 0.683991 -0.251182 7 1 0 2.008136 1.229539 0.531215 8 1 0 1.307668 1.235953 -1.189952 9 6 0 -0.375549 1.416775 0.512029 10 1 0 -0.083766 1.049015 1.507712 11 6 0 -1.259045 -0.692431 -0.286387 12 1 0 -1.850931 -1.213389 -1.056099 13 6 0 -1.251075 0.705270 -0.286915 14 1 0 -1.836781 1.232248 -1.057277 15 1 0 -0.285015 -2.497353 0.370763 16 1 0 -0.258034 2.500079 0.369392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742972 3.8588445 2.4537542 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 124.9908375979 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= 100.624516 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.910082 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.240D-01 DiagD=F ESCF= 5.995959 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.599D-02 DiagD=F ESCF= -0.981551 Diff=-0.698D+01 RMSDP= 0.722D-02. It= 5 PL= 0.493D-02 DiagD=F ESCF= 3.115039 Diff= 0.410D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050151 Diff=-0.649D-01 RMSDP= 0.176D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036598 Diff=-0.136D-01 RMSDP= 0.551D-03. It= 8 PL= 0.164D-03 DiagD=F ESCF= 3.038972 Diff= 0.237D-02 RMSDP= 0.372D-03. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.038329 Diff=-0.643D-03 RMSDP= 0.664D-03. It= 10 PL= 0.674D-04 DiagD=F ESCF= 3.036933 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037603 Diff= 0.671D-03 RMSDP= 0.717D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037578 Diff=-0.248D-04 RMSDP= 0.119D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.037532 Diff=-0.463D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.587D-05 DiagD=F ESCF= 3.037552 Diff= 0.194D-04 RMSDP= 0.159D-04. It= 15 PL= 0.618D-05 DiagD=F ESCF= 3.037552 Diff= 0.776D-06 RMSDP= 0.604D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.037540 Diff=-0.126D-04 RMSDP= 0.323D-05. It= 17 PL= 0.540D-05 DiagD=F ESCF= 3.037549 Diff= 0.944D-05 RMSDP= 0.533D-05. It= 18 PL= 0.191D-05 DiagD=F ESCF= 3.037549 Diff=-0.124D-06 RMSDP= 0.646D-05. It= 19 PL= 0.889D-06 DiagD=F ESCF= 3.037549 Diff=-0.145D-06 RMSDP= 0.217D-05. It= 20 PL= 0.544D-06 DiagD=F ESCF= 3.037549 Diff= 0.314D-07 RMSDP= 0.140D-05. 3-point extrapolation. It= 21 PL= 0.365D-06 DiagD=F ESCF= 3.037549 Diff=-0.923D-08 RMSDP= 0.303D-05. It= 22 PL= 0.143D-05 DiagD=F ESCF= 3.037549 Diff=-0.737D-08 RMSDP= 0.152D-05. It= 23 PL= 0.535D-06 DiagD=F ESCF= 3.037549 Diff= 0.142D-07 RMSDP= 0.133D-05. It= 24 PL= 0.351D-06 DiagD=F ESCF= 3.037549 Diff=-0.809D-08 RMSDP= 0.301D-05. It= 25 PL= 0.250D-06 DiagD=F ESCF= 3.037549 Diff=-0.267D-07 RMSDP= 0.347D-06. It= 26 PL= 0.144D-06 DiagD=F ESCF= 3.037549 Diff= 0.169D-07 RMSDP= 0.141D-06. It= 27 PL= 0.429D-07 DiagD=F ESCF= 3.037549 Diff=-0.937D-10 RMSDP= 0.152D-06. It= 28 PL= 0.273D-07 DiagD=F ESCF= 3.037549 Diff=-0.891D-10 RMSDP= 0.565D-07. Energy= 0.111630050359 NIter= 29. Dipole moment= 0.214260 -0.001215 0.050022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088645 -0.000298340 -0.000312318 2 1 0.000020034 -0.000021745 -0.000043652 3 6 0.000090830 0.000153367 0.000098199 4 1 -0.000050510 -0.000014941 -0.000014037 5 1 0.000009518 0.000034958 0.000005445 6 6 0.000104381 -0.000109303 0.000038573 7 1 0.000008806 -0.000000366 -0.000008677 8 1 -0.000060112 -0.000024880 -0.000056796 9 6 0.000193152 0.000409284 -0.000284261 10 1 0.000048805 0.000022841 -0.000040981 11 6 -0.000192733 -0.000274096 0.000247828 12 1 -0.000077604 -0.000043797 0.000024255 13 6 -0.000206933 0.000111925 0.000335293 14 1 -0.000079847 0.000032060 0.000044234 15 1 0.000060883 -0.000051335 -0.000024031 16 1 0.000042684 0.000074367 -0.000009074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409284 RMS 0.000139849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000584806 RMS 0.000107919 Search for a saddle point. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 41 42 43 44 45 46 Eigenvalues --- -0.08228 -0.00471 0.00888 0.01594 0.01655 Eigenvalues --- 0.02140 0.02234 0.03094 0.04227 0.04345 Eigenvalues --- 0.04822 0.05652 0.06271 0.06560 0.07111 Eigenvalues --- 0.07334 0.08046 0.08324 0.08476 0.08975 Eigenvalues --- 0.09255 0.09893 0.10942 0.15746 0.15921 Eigenvalues --- 0.19167 0.20242 0.20350 0.32664 0.32673 Eigenvalues --- 0.33607 0.33623 0.33626 0.33635 0.33674 Eigenvalues --- 0.33707 0.33842 0.33848 0.37183 0.42107 Eigenvalues --- 0.54709 0.625641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00776 0.62319 -0.06961 -0.00587 -0.01085 R6 R7 R8 R9 R10 1 -0.00994 -0.13356 -0.00899 -0.00492 0.50692 R11 R12 R13 R14 R15 1 -0.00472 -0.04392 -0.00120 0.00823 0.08262 R16 A1 A2 A3 A4 1 0.00817 -0.13300 0.02205 0.01589 -0.04624 A5 A6 A7 A8 A9 1 -0.00741 0.03473 -0.07901 -0.12150 -0.00870 A10 A11 A12 A13 A14 1 0.00762 0.04409 0.03543 0.04905 0.01495 A15 A16 A17 A18 A19 1 -0.02304 0.00016 -0.09001 -0.04076 -0.09164 A20 A21 A22 A23 A24 1 -0.02650 -0.03042 0.03053 0.00619 0.02154 A25 A26 A27 A28 A29 1 -0.00021 0.02149 -0.01522 0.02721 0.00282 A30 D1 D2 D3 D4 1 -0.02394 0.00135 0.00636 -0.01064 -0.00376 D5 D6 D7 D8 D9 1 0.00125 -0.01575 0.01466 0.01967 0.00267 D10 D11 D12 D13 D14 1 -0.16566 -0.20385 0.01648 -0.02172 0.04339 D15 D16 D17 D18 D19 1 0.00519 -0.08119 0.08243 0.02300 0.00205 D20 D21 D22 D23 D24 1 0.16567 0.10625 -0.22236 -0.05874 -0.11816 D25 D26 D27 D28 D29 1 -0.00500 -0.01734 -0.02092 -0.01416 -0.02651 D30 D31 D32 D33 D34 1 -0.03009 -0.01229 -0.02464 -0.02822 0.05078 D35 D36 D37 D38 D39 1 0.01322 0.16969 0.13214 0.00420 -0.03335 D40 D41 D42 D43 1 0.01117 0.05085 -0.02799 0.01168 RFO step: Lambda0=2.074945495D-07 Lambda=-4.70994695D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.007 Iteration 1 RMS(Cart)= 0.03008127 RMS(Int)= 0.00056148 Iteration 2 RMS(Cart)= 0.00062559 RMS(Int)= 0.00013926 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08017 -0.00004 0.00000 -0.00166 -0.00166 2.07851 R2 4.00553 -0.00015 0.00000 -0.02748 -0.02748 3.97805 R3 2.61209 -0.00046 0.00000 -0.01464 -0.01444 2.59765 R4 2.07665 -0.00006 0.00000 -0.00028 -0.00028 2.07637 R5 2.07905 0.00001 0.00000 0.00114 0.00114 2.08018 R6 2.07794 0.00002 0.00000 0.00062 0.00062 2.07856 R7 2.61339 0.00002 0.00000 -0.00427 -0.00436 2.60903 R8 2.07912 -0.00001 0.00000 -0.00003 -0.00003 2.07908 R9 2.07791 0.00005 0.00000 -0.00065 -0.00065 2.07726 R10 4.00328 -0.00006 0.00000 0.05018 0.05011 4.05339 R11 2.08022 -0.00005 0.00000 -0.00226 -0.00226 2.07796 R12 2.61240 -0.00058 0.00000 -0.02102 -0.02113 2.59127 R13 2.07672 -0.00007 0.00000 -0.00271 -0.00271 2.07402 R14 2.08229 -0.00008 0.00000 -0.00238 -0.00238 2.07991 R15 2.64131 -0.00053 0.00000 -0.00701 -0.00692 2.63439 R16 2.08232 -0.00009 0.00000 -0.00223 -0.00223 2.08009 A1 1.55147 -0.00001 0.00000 0.00659 0.00648 1.55795 A2 2.11614 -0.00004 0.00000 0.00305 0.00302 2.11916 A3 2.00245 0.00004 0.00000 0.00503 0.00505 2.00750 A4 1.73292 0.00013 0.00000 0.01351 0.01344 1.74636 A5 1.77384 -0.00007 0.00000 -0.01010 -0.00994 1.76390 A6 2.09481 -0.00002 0.00000 -0.01175 -0.01178 2.08303 A7 1.57271 0.00008 0.00000 0.01384 0.01415 1.58686 A8 1.58656 0.00005 0.00000 0.00382 0.00395 1.59051 A9 1.91913 -0.00014 0.00000 -0.00738 -0.00789 1.91123 A10 2.01213 -0.00001 0.00000 -0.00410 -0.00419 2.00795 A11 2.09451 0.00001 0.00000 -0.00715 -0.00716 2.08735 A12 2.09419 0.00001 0.00000 0.00686 0.00698 2.10116 A13 2.09414 0.00000 0.00000 -0.00607 -0.00601 2.08813 A14 2.09430 0.00001 0.00000 0.01398 0.01394 2.10823 A15 1.91919 -0.00013 0.00000 0.00341 0.00278 1.92197 A16 2.01215 -0.00001 0.00000 -0.00066 -0.00079 2.01136 A17 1.57489 0.00006 0.00000 -0.01703 -0.01693 1.55796 A18 1.58491 0.00007 0.00000 -0.00441 -0.00408 1.58083 A19 1.55146 0.00000 0.00000 -0.01627 -0.01620 1.53526 A20 1.73396 0.00013 0.00000 0.01136 0.01101 1.74497 A21 1.77377 -0.00006 0.00000 -0.00976 -0.00957 1.76420 A22 2.11609 -0.00002 0.00000 0.00206 0.00203 2.11812 A23 2.00246 0.00003 0.00000 0.00585 0.00570 2.00815 A24 2.09447 -0.00004 0.00000 -0.00236 -0.00222 2.09224 A25 2.08824 -0.00001 0.00000 -0.00465 -0.00477 2.08346 A26 2.11509 0.00001 0.00000 0.00456 0.00465 2.11974 A27 2.06641 0.00001 0.00000 -0.00320 -0.00336 2.06306 A28 2.11538 -0.00001 0.00000 0.00183 0.00162 2.11700 A29 2.08809 -0.00001 0.00000 -0.00183 -0.00180 2.08630 A30 2.06629 0.00002 0.00000 -0.00265 -0.00261 2.06367 D1 0.91866 0.00001 0.00000 0.02530 0.02526 0.94392 D2 2.93088 0.00000 0.00000 0.02149 0.02148 2.95236 D3 -1.21398 0.00000 0.00000 0.02883 0.02884 -1.18514 D4 3.03928 -0.00002 0.00000 0.03063 0.03073 3.07001 D5 -1.23167 -0.00003 0.00000 0.02682 0.02695 -1.20473 D6 0.90665 -0.00003 0.00000 0.03416 0.03431 0.94095 D7 -1.08917 -0.00002 0.00000 0.01946 0.01947 -1.06969 D8 0.92306 -0.00003 0.00000 0.01565 0.01569 0.93875 D9 3.06138 -0.00003 0.00000 0.02299 0.02305 3.08443 D10 -2.71529 0.00001 0.00000 -0.01172 -0.01170 -2.72699 D11 0.60458 -0.00002 0.00000 0.01015 0.01022 0.61481 D12 1.92069 -0.00006 0.00000 -0.02858 -0.02850 1.89219 D13 -1.04262 -0.00008 0.00000 -0.00672 -0.00658 -1.04920 D14 0.01304 -0.00005 0.00000 -0.02096 -0.02091 -0.00787 D15 -2.95027 -0.00008 0.00000 0.00091 0.00102 -2.94926 D16 1.78470 -0.00001 0.00000 -0.07410 -0.07405 1.71064 D17 -1.80217 -0.00001 0.00000 -0.05578 -0.05560 -1.85777 D18 -0.00239 0.00000 0.00000 -0.05194 -0.05172 -0.05410 D19 0.00022 -0.00002 0.00000 -0.08300 -0.08300 -0.08279 D20 2.69654 -0.00002 0.00000 -0.06468 -0.06455 2.63199 D21 -1.78687 0.00000 0.00000 -0.06084 -0.06067 -1.84753 D22 -2.69672 -0.00003 0.00000 -0.07079 -0.07092 -2.76764 D23 -0.00040 -0.00003 0.00000 -0.05247 -0.05247 -0.05287 D24 1.79938 -0.00002 0.00000 -0.04863 -0.04858 1.75080 D25 1.21810 -0.00002 0.00000 0.05453 0.05452 1.27262 D26 -0.90255 -0.00001 0.00000 0.05449 0.05462 -0.84793 D27 -3.05726 0.00001 0.00000 0.05624 0.05634 -3.00092 D28 -0.91509 -0.00002 0.00000 0.06770 0.06766 -0.84743 D29 -3.03574 -0.00001 0.00000 0.06766 0.06777 -2.96798 D30 1.09273 0.00001 0.00000 0.06941 0.06949 1.16222 D31 -2.92735 -0.00001 0.00000 0.06871 0.06865 -2.85871 D32 1.23518 0.00000 0.00000 0.06867 0.06875 1.30393 D33 -0.91953 0.00002 0.00000 0.07042 0.07047 -0.84906 D34 1.04311 0.00006 0.00000 -0.02506 -0.02520 1.01791 D35 -1.92036 0.00005 0.00000 -0.00739 -0.00745 -1.92780 D36 -0.60472 -0.00002 0.00000 -0.01321 -0.01321 -0.61792 D37 2.71501 -0.00003 0.00000 0.00446 0.00454 2.71955 D38 2.95123 0.00005 0.00000 -0.03020 -0.03031 2.92092 D39 -0.01223 0.00004 0.00000 -0.01253 -0.01256 -0.02479 D40 -0.00047 0.00000 0.00000 -0.00682 -0.00679 -0.00726 D41 2.96515 0.00001 0.00000 -0.02420 -0.02424 2.94091 D42 -2.96595 -0.00002 0.00000 0.01494 0.01504 -2.95091 D43 -0.00033 -0.00001 0.00000 -0.00245 -0.00241 -0.00274 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.113814 0.001800 NO RMS Displacement 0.030072 0.001200 NO Predicted change in Energy=-2.421437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332569 1.383023 0.588334 2 1 0 0.027703 0.949285 1.552028 3 6 0 -1.455289 0.672528 -0.266175 4 1 0 -2.048551 1.178375 0.510929 5 1 0 -1.280384 1.263699 -1.177085 6 6 0 -1.427529 -0.707044 -0.312858 7 1 0 -1.933626 -1.288338 0.472260 8 1 0 -1.280191 -1.235013 -1.265680 9 6 0 0.459209 -1.431813 0.405323 10 1 0 0.134913 -1.155827 1.419129 11 6 0 1.250747 0.757050 -0.220792 12 1 0 1.824026 1.352169 -0.947838 13 6 0 1.310174 -0.632620 -0.314023 14 1 0 1.925587 -1.075232 -1.112134 15 1 0 0.190564 2.469136 0.501838 16 1 0 0.379582 -2.500064 0.166467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099899 0.000000 3 C 2.105094 2.362566 0.000000 4 H 2.391152 2.333924 1.100786 0.000000 5 H 2.394276 3.042697 1.099924 1.856543 0.000000 6 C 2.877233 2.887720 1.380641 2.149209 2.156935 7 H 3.505037 3.165386 2.149207 2.469691 3.108048 8 H 3.590609 3.797528 2.160644 3.093729 2.500282 9 C 2.823620 2.677827 2.923091 3.621200 3.577147 10 H 2.678628 2.112026 2.951588 3.322776 3.820668 11 C 1.374619 2.162332 2.707736 3.405627 2.752783 12 H 2.141313 3.104581 3.417672 4.141867 3.114120 13 C 2.415114 2.762119 3.058347 3.904008 3.324439 14 H 3.387080 3.846868 3.898799 4.848386 3.969013 15 H 1.098767 1.854554 2.554697 2.584528 2.536839 16 H 3.906219 3.733846 3.690430 4.421018 4.327417 6 7 8 9 10 6 C 0.000000 7 H 1.100204 0.000000 8 H 1.099240 1.857487 0.000000 9 C 2.144960 2.398067 2.420019 0.000000 10 H 2.375376 2.278810 3.035950 1.099608 0.000000 11 C 3.053721 3.847618 3.386112 2.410326 2.755635 12 H 3.900791 4.807173 4.053480 3.382947 3.840011 13 C 2.738714 3.401536 2.824627 1.371244 2.158425 14 H 3.466668 4.177229 3.213428 2.140115 3.101661 15 H 3.656512 4.316442 4.359812 3.911379 3.739636 16 H 2.590429 2.629206 2.531057 1.097521 1.853644 11 12 13 14 15 11 C 0.000000 12 H 1.100642 0.000000 13 C 1.394061 2.145963 0.000000 14 H 2.146429 2.435074 1.100736 0.000000 15 H 2.139491 2.453034 3.397065 4.263538 0.000000 16 H 3.393772 4.262370 2.141079 2.460711 4.984090 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 0.223331 1.430116 0.516650 2 1 0 -0.035889 1.031997 1.508660 3 6 0 -1.519792 0.545011 -0.264076 4 1 0 -2.137465 1.051013 0.493665 5 1 0 -1.400889 1.093617 -1.209976 6 6 0 -1.392508 -0.829401 -0.233094 7 1 0 -1.844150 -1.399201 0.592616 8 1 0 -1.220355 -1.399576 -1.156995 9 6 0 0.551634 -1.374236 0.491007 10 1 0 0.222158 -1.064149 1.493220 11 6 0 1.173317 0.825963 -0.272085 12 1 0 1.691753 1.417704 -1.041812 13 6 0 1.332273 -0.558920 -0.287564 14 1 0 1.967151 -1.001580 -1.070252 15 1 0 0.001602 2.496429 0.371382 16 1 0 0.546553 -2.457453 0.314462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4073147 3.8406508 2.4467147 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 125.1041173533 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= 100.776371 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.450D-01 DiagD=T ESCF= 19.844006 Diff=-0.809D+02 RMSDP= 0.453D-01. It= 3 PL= 0.240D-01 DiagD=F ESCF= 6.010963 Diff=-0.138D+02 RMSDP= 0.412D-01. It= 4 PL= 0.624D-02 DiagD=F ESCF= -0.663128 Diff=-0.667D+01 RMSDP= 0.674D-02. It= 5 PL= 0.496D-02 DiagD=F ESCF= 3.116990 Diff= 0.378D+01 RMSDP= 0.313D-02. It= 6 PL= 0.166D-02 DiagD=F ESCF= 3.061530 Diff=-0.555D-01 RMSDP= 0.170D-02. It= 7 PL= 0.651D-03 DiagD=F ESCF= 3.048917 Diff=-0.126D-01 RMSDP= 0.580D-03. It= 8 PL= 0.324D-03 DiagD=F ESCF= 3.050747 Diff= 0.183D-02 RMSDP= 0.398D-03. It= 9 PL= 0.215D-03 DiagD=F ESCF= 3.050009 Diff=-0.738D-03 RMSDP= 0.769D-03. It= 10 PL= 0.708D-04 DiagD=F ESCF= 3.048181 Diff=-0.183D-02 RMSDP= 0.126D-03. 4-point extrapolation. It= 11 PL= 0.478D-04 DiagD=F ESCF= 3.049169 Diff= 0.988D-03 RMSDP= 0.618D-04. It= 12 PL= 0.190D-04 DiagD=F ESCF= 3.049273 Diff= 0.103D-03 RMSDP= 0.743D-04. It= 13 PL= 0.117D-04 DiagD=F ESCF= 3.049131 Diff=-0.141D-03 RMSDP= 0.281D-04. It= 14 PL= 0.777D-05 DiagD=F ESCF= 3.049133 Diff= 0.201D-05 RMSDP= 0.193D-04. 3-point extrapolation. It= 15 PL= 0.631D-05 DiagD=F ESCF= 3.049132 Diff=-0.177D-05 RMSDP= 0.437D-04. It= 16 PL= 0.270D-04 DiagD=F ESCF= 3.049130 Diff=-0.124D-05 RMSDP= 0.209D-04. It= 17 PL= 0.912D-05 DiagD=F ESCF= 3.049133 Diff= 0.241D-05 RMSDP= 0.179D-04. It= 18 PL= 0.629D-05 DiagD=F ESCF= 3.049131 Diff=-0.148D-05 RMSDP= 0.399D-04. It= 19 PL= 0.345D-05 DiagD=F ESCF= 3.049127 Diff=-0.471D-05 RMSDP= 0.460D-05. 4-point extrapolation. It= 20 PL= 0.272D-05 DiagD=F ESCF= 3.049130 Diff= 0.297D-05 RMSDP= 0.177D-05. It= 21 PL= 0.429D-06 DiagD=F ESCF= 3.049130 Diff= 0.201D-06 RMSDP= 0.166D-05. It= 22 PL= 0.428D-06 DiagD=F ESCF= 3.049130 Diff=-0.225D-06 RMSDP= 0.856D-06. It= 23 PL= 0.259D-06 DiagD=F ESCF= 3.049130 Diff=-0.220D-08 RMSDP= 0.611D-06. 3-point extrapolation. It= 24 PL= 0.205D-06 DiagD=F ESCF= 3.049130 Diff=-0.177D-08 RMSDP= 0.132D-05. It= 25 PL= 0.853D-06 DiagD=F ESCF= 3.049130 Diff=-0.141D-08 RMSDP= 0.677D-06. It= 26 PL= 0.292D-06 DiagD=F ESCF= 3.049130 Diff= 0.268D-08 RMSDP= 0.575D-06. It= 27 PL= 0.198D-06 DiagD=F ESCF= 3.049130 Diff=-0.154D-08 RMSDP= 0.119D-05. It= 28 PL= 0.107D-06 DiagD=F ESCF= 3.049130 Diff=-0.426D-08 RMSDP= 0.166D-06. 4-point extrapolation. It= 29 PL= 0.779D-07 DiagD=F ESCF= 3.049130 Diff= 0.247D-08 RMSDP= 0.741D-07. Energy= 0.112055641220 NIter= 30. Dipole moment= -0.222154 -0.015303 0.042372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001415191 0.005562904 0.005445348 2 1 -0.000635642 -0.000225113 0.000584161 3 6 -0.002594258 -0.001715385 -0.001910757 4 1 0.001419901 0.000528275 0.000748210 5 1 -0.000492929 -0.000507667 -0.000370865 6 6 -0.001995635 0.000640419 0.000018316 7 1 -0.000686834 -0.000388251 -0.000498907 8 1 0.001696055 0.000539610 0.000502688 9 6 -0.003585775 -0.006640498 0.005361357 10 1 -0.000991200 0.000086469 0.000529541 11 6 0.003697831 0.003344258 -0.004362825 12 1 0.001367631 0.000688331 -0.000734785 13 6 0.003964109 -0.000977173 -0.005841214 14 1 0.001228945 -0.000396700 -0.001036391 15 1 -0.000693210 0.000857502 0.000932781 16 1 -0.000283796 -0.001396984 0.000633342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006640498 RMS 0.002418216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010210641 RMS 0.001783543 Search for a saddle point. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- -0.08380 0.00174 0.00703 0.01637 0.01754 Eigenvalues --- 0.02138 0.02294 0.03267 0.04164 0.04413 Eigenvalues --- 0.04833 0.05668 0.06284 0.06599 0.07086 Eigenvalues --- 0.07367 0.07994 0.08350 0.08530 0.09003 Eigenvalues --- 0.09233 0.09942 0.10916 0.15677 0.15885 Eigenvalues --- 0.19209 0.20154 0.20497 0.32665 0.32703 Eigenvalues --- 0.33607 0.33623 0.33626 0.33635 0.33680 Eigenvalues --- 0.33710 0.33842 0.33849 0.37291 0.44491 Eigenvalues --- 0.56377 0.624441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00820 0.59604 -0.06820 -0.00426 -0.00968 R6 R7 R8 R9 R10 1 -0.00955 -0.13368 -0.00846 -0.00637 0.54253 R11 R12 R13 R14 R15 1 -0.00560 -0.05021 -0.00225 0.00874 0.08206 R16 A1 A2 A3 A4 1 0.00829 -0.12994 0.02951 0.01884 -0.02884 A5 A6 A7 A8 A9 1 -0.01777 0.02254 -0.06067 -0.12684 -0.00793 A10 A11 A12 A13 A14 1 0.00562 0.03411 0.04354 0.04294 0.02522 A15 A16 A17 A18 A19 1 -0.01879 -0.00129 -0.11252 -0.03728 -0.10118 A20 A21 A22 A23 A24 1 -0.02314 -0.03688 0.02996 0.01029 0.02048 A25 A26 A27 A28 A29 1 -0.00511 0.02897 -0.02021 0.02862 0.00098 A30 D1 D2 D3 D4 1 -0.02496 -0.01846 -0.01804 -0.02771 -0.01719 D5 D6 D7 D8 D9 1 -0.01676 -0.02644 -0.00899 -0.00856 -0.01824 D10 D11 D12 D13 D14 1 -0.16302 -0.18195 0.00351 -0.01542 0.03531 D15 D16 D17 D18 D19 1 0.01638 -0.10790 0.07158 0.02401 -0.04354 D20 D21 D22 D23 D24 1 0.13595 0.08837 -0.25174 -0.07226 -0.11983 D25 D26 D27 D28 D29 1 0.00589 -0.00439 -0.00575 0.01067 0.00038 D30 D31 D32 D33 D34 1 -0.00098 0.01217 0.00188 0.00052 0.03060 D35 D36 D37 D38 D39 1 0.00571 0.15902 0.13413 -0.02183 -0.04672 D40 D41 D42 D43 1 0.00939 0.03669 -0.01092 0.01638 RFO step: Lambda0=6.259051525D-05 Lambda=-8.67370297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02218858 RMS(Int)= 0.00032261 Iteration 2 RMS(Cart)= 0.00034958 RMS(Int)= 0.00007764 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07851 0.00078 0.00000 0.00167 0.00167 2.08018 R2 3.97805 0.00305 0.00000 0.02214 0.02214 4.00019 R3 2.59765 0.00825 0.00000 0.01395 0.01408 2.61173 R4 2.07637 0.00086 0.00000 0.00031 0.00031 2.07668 R5 2.08018 0.00001 0.00000 -0.00097 -0.00097 2.07922 R6 2.07856 -0.00004 0.00000 -0.00047 -0.00047 2.07808 R7 2.60903 0.00095 0.00000 0.00448 0.00444 2.61347 R8 2.07908 0.00017 0.00000 0.00001 0.00001 2.07909 R9 2.07726 -0.00047 0.00000 0.00055 0.00055 2.07781 R10 4.05339 0.00130 0.00000 -0.04382 -0.04385 4.00954 R11 2.07796 0.00080 0.00000 0.00209 0.00209 2.08005 R12 2.59127 0.01021 0.00000 0.02022 0.02014 2.61141 R13 2.07402 0.00124 0.00000 0.00260 0.00260 2.07661 R14 2.07991 0.00157 0.00000 0.00232 0.00232 2.08223 R15 2.63439 0.00757 0.00000 0.00650 0.00655 2.64094 R16 2.08009 0.00160 0.00000 0.00223 0.00223 2.08232 A1 1.55795 -0.00022 0.00000 -0.00437 -0.00447 1.55348 A2 2.11916 0.00052 0.00000 -0.00307 -0.00310 2.11606 A3 2.00750 -0.00053 0.00000 -0.00474 -0.00472 2.00277 A4 1.74636 -0.00182 0.00000 -0.01369 -0.01369 1.73267 A5 1.76390 0.00123 0.00000 0.00965 0.00974 1.77364 A6 2.08303 0.00037 0.00000 0.01101 0.01098 2.09401 A7 1.58686 -0.00139 0.00000 -0.01480 -0.01463 1.57224 A8 1.59051 -0.00066 0.00000 -0.00011 -0.00006 1.59045 A9 1.91123 0.00197 0.00000 0.00681 0.00657 1.91781 A10 2.00795 0.00016 0.00000 0.00363 0.00358 2.01153 A11 2.08735 -0.00005 0.00000 0.00669 0.00667 2.09401 A12 2.10116 -0.00013 0.00000 -0.00682 -0.00676 2.09440 A13 2.08813 0.00001 0.00000 0.00484 0.00484 2.09297 A14 2.10823 -0.00013 0.00000 -0.01195 -0.01200 2.09624 A15 1.92197 0.00172 0.00000 -0.00134 -0.00165 1.92031 A16 2.01136 0.00011 0.00000 0.00092 0.00085 2.01221 A17 1.55796 -0.00066 0.00000 0.01703 0.01703 1.57500 A18 1.58083 -0.00113 0.00000 0.00060 0.00076 1.58159 A19 1.53526 -0.00011 0.00000 0.01357 0.01362 1.54889 A20 1.74497 -0.00178 0.00000 -0.00881 -0.00900 1.73597 A21 1.76420 0.00110 0.00000 0.00859 0.00868 1.77288 A22 2.11812 0.00045 0.00000 -0.00121 -0.00124 2.11688 A23 2.00815 -0.00048 0.00000 -0.00520 -0.00531 2.00284 A24 2.09224 0.00036 0.00000 0.00151 0.00159 2.09384 A25 2.08346 0.00055 0.00000 0.00462 0.00452 2.08799 A26 2.11974 -0.00044 0.00000 -0.00461 -0.00454 2.11520 A27 2.06306 -0.00012 0.00000 0.00325 0.00312 2.06618 A28 2.11700 0.00006 0.00000 -0.00102 -0.00116 2.11584 A29 2.08630 0.00029 0.00000 0.00159 0.00159 2.08789 A30 2.06367 -0.00034 0.00000 0.00219 0.00221 2.06588 D1 0.94392 0.00005 0.00000 -0.01183 -0.01186 0.93206 D2 2.95236 0.00015 0.00000 -0.00864 -0.00866 2.94371 D3 -1.18514 0.00023 0.00000 -0.01441 -0.01440 -1.19954 D4 3.07001 0.00037 0.00000 -0.01715 -0.01707 3.05294 D5 -1.20473 0.00047 0.00000 -0.01395 -0.01387 -1.21859 D6 0.94095 0.00054 0.00000 -0.01972 -0.01960 0.92135 D7 -1.06969 0.00055 0.00000 -0.00683 -0.00683 -1.07652 D8 0.93875 0.00065 0.00000 -0.00364 -0.00362 0.93513 D9 3.08443 0.00072 0.00000 -0.00941 -0.00936 3.07507 D10 -2.72699 -0.00029 0.00000 0.00939 0.00942 -2.71757 D11 0.61481 -0.00019 0.00000 -0.01009 -0.01003 0.60477 D12 1.89219 0.00100 0.00000 0.02396 0.02401 1.91620 D13 -1.04920 0.00110 0.00000 0.00449 0.00456 -1.04464 D14 -0.00787 0.00057 0.00000 0.01709 0.01712 0.00925 D15 -2.94926 0.00067 0.00000 -0.00238 -0.00233 -2.95158 D16 1.71064 0.00033 0.00000 0.05613 0.05618 1.76682 D17 -1.85777 0.00032 0.00000 0.03975 0.03986 -1.81791 D18 -0.05410 0.00002 0.00000 0.03339 0.03354 -0.02057 D19 -0.08279 0.00078 0.00000 0.06684 0.06685 -0.01594 D20 2.63199 0.00077 0.00000 0.05047 0.05053 2.68252 D21 -1.84753 0.00047 0.00000 0.04411 0.04421 -1.80332 D22 -2.76764 0.00078 0.00000 0.05722 0.05716 -2.71048 D23 -0.05287 0.00077 0.00000 0.04085 0.04085 -0.01202 D24 1.75080 0.00048 0.00000 0.03449 0.03453 1.78532 D25 1.27262 0.00014 0.00000 -0.03757 -0.03757 1.23505 D26 -0.84793 -0.00018 0.00000 -0.03826 -0.03817 -0.88610 D27 -3.00092 -0.00032 0.00000 -0.03971 -0.03963 -3.04055 D28 -0.84743 0.00005 0.00000 -0.04972 -0.04975 -0.89718 D29 -2.96798 -0.00027 0.00000 -0.05041 -0.05035 -3.01833 D30 1.16222 -0.00041 0.00000 -0.05186 -0.05181 1.11041 D31 -2.85871 -0.00007 0.00000 -0.05072 -0.05077 -2.90947 D32 1.30393 -0.00039 0.00000 -0.05141 -0.05136 1.25257 D33 -0.84906 -0.00053 0.00000 -0.05286 -0.05282 -0.90188 D34 1.01791 -0.00055 0.00000 0.02148 0.02142 1.03933 D35 -1.92780 -0.00057 0.00000 0.00472 0.00471 -1.92310 D36 -0.61792 0.00059 0.00000 0.01106 0.01107 -0.60685 D37 2.71955 0.00057 0.00000 -0.00570 -0.00564 2.71391 D38 2.92092 -0.00026 0.00000 0.02662 0.02656 2.94749 D39 -0.02479 -0.00028 0.00000 0.00986 0.00985 -0.01494 D40 -0.00726 0.00005 0.00000 0.00389 0.00392 -0.00334 D41 2.94091 0.00013 0.00000 0.02037 0.02037 2.96128 D42 -2.95091 0.00007 0.00000 -0.01553 -0.01547 -2.96638 D43 -0.00274 0.00016 0.00000 0.00095 0.00099 -0.00175 Item Value Threshold Converged? Maximum Force 0.010211 0.000450 NO RMS Force 0.001784 0.000300 NO Maximum Displacement 0.082009 0.001800 NO RMS Displacement 0.022201 0.001200 NO Predicted change in Energy=-4.240588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341223 1.396073 0.588557 2 1 0 0.043776 0.958294 1.553751 3 6 0 -1.456563 0.663944 -0.255739 4 1 0 -2.033607 1.159539 0.539250 5 1 0 -1.299289 1.263081 -1.164355 6 6 0 -1.416725 -0.716861 -0.322430 7 1 0 -1.950081 -1.318152 0.428862 8 1 0 -1.239180 -1.217634 -1.285070 9 6 0 0.441566 -1.426628 0.415698 10 1 0 0.123124 -1.135260 1.428255 11 6 0 1.249766 0.761093 -0.236953 12 1 0 1.830842 1.351385 -0.963601 13 6 0 1.297802 -0.632918 -0.323581 14 1 0 1.913662 -1.087275 -1.116356 15 1 0 0.195505 2.482587 0.511740 16 1 0 0.367683 -2.501951 0.201693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100784 0.000000 3 C 2.116811 2.368949 0.000000 4 H 2.387090 2.320611 1.100273 0.000000 5 H 2.404510 3.047101 1.099674 1.858013 0.000000 6 C 2.895647 2.908482 1.382989 2.154974 2.154716 7 H 3.555643 3.228474 2.154285 2.481555 3.102360 8 H 3.583241 3.799940 2.155716 3.100033 2.484378 9 C 2.829769 2.672312 2.902449 3.581900 3.572350 10 H 2.675875 2.098812 2.927180 3.272296 3.807483 11 C 1.382070 2.167930 2.708138 3.397321 2.758578 12 H 2.151780 3.112103 3.432300 4.150823 3.137806 13 C 2.421537 2.762048 3.045157 3.880163 3.323642 14 H 3.397986 3.848415 3.894335 4.834267 3.981148 15 H 1.098930 1.852641 2.574066 2.592326 2.555562 16 H 3.917263 3.729111 3.682391 4.391656 4.338243 6 7 8 9 10 6 C 0.000000 7 H 1.100209 0.000000 8 H 1.099532 1.858238 0.000000 9 C 2.121755 2.394141 2.400249 0.000000 10 H 2.368774 2.308769 3.037234 1.100715 0.000000 11 C 3.049890 3.873705 3.347949 2.421830 2.763764 12 H 3.903260 4.833297 4.015998 3.398516 3.849764 13 C 2.715824 3.403595 2.775361 1.381900 2.168212 14 H 3.443690 4.167675 3.160043 2.151608 3.111812 15 H 3.678531 4.365320 4.356430 3.918129 3.732834 16 H 2.577860 2.612473 2.538098 1.098897 1.852595 11 12 13 14 15 11 C 0.000000 12 H 1.101868 0.000000 13 C 1.397525 2.152026 0.000000 14 H 2.151876 2.444843 1.101915 0.000000 15 H 2.153032 2.476000 3.408693 4.283302 0.000000 16 H 3.408509 4.283333 2.152746 2.475603 4.997138 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 -0.369018 -1.415421 0.515852 2 1 0 -0.075796 -1.042357 1.509114 3 6 0 1.458723 -0.680722 -0.259047 4 1 0 2.011336 -1.236244 0.513362 5 1 0 1.300828 -1.221648 -1.203373 6 6 0 1.453487 0.702186 -0.245062 7 1 0 1.989764 1.244981 0.547554 8 1 0 1.302894 1.262609 -1.178988 9 6 0 -0.398059 1.414187 0.507718 10 1 0 -0.102299 1.056285 1.505719 11 6 0 -1.249140 -0.710672 -0.283418 12 1 0 -1.833227 -1.242729 -1.051448 13 6 0 -1.261944 0.686785 -0.288672 14 1 0 -1.854395 1.202000 -1.061829 15 1 0 -0.248600 -2.498919 0.377370 16 1 0 -0.294796 2.497969 0.358287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753301 3.8576418 2.4529210 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 124.9888987433 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= 0.731D+00 DiagD=T ESCF= 100.631985 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.448D-01 DiagD=T ESCF= 19.946996 Diff=-0.807D+02 RMSDP= 0.456D-01. It= 3 PL= 0.255D-01 DiagD=F ESCF= 6.009362 Diff=-0.139D+02 RMSDP= 0.422D-01. It= 4 PL= 0.656D-02 DiagD=F ESCF= -0.920123 Diff=-0.693D+01 RMSDP= 0.709D-02. It= 5 PL= 0.518D-02 DiagD=F ESCF= 3.112750 Diff= 0.403D+01 RMSDP= 0.333D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.049962 Diff=-0.628D-01 RMSDP= 0.171D-02. It= 7 PL= 0.519D-03 DiagD=F ESCF= 3.037018 Diff=-0.129D-01 RMSDP= 0.545D-03. It= 8 PL= 0.202D-03 DiagD=F ESCF= 3.039137 Diff= 0.212D-02 RMSDP= 0.369D-03. It= 9 PL= 0.129D-03 DiagD=F ESCF= 3.038501 Diff=-0.636D-03 RMSDP= 0.666D-03. It= 10 PL= 0.700D-04 DiagD=F ESCF= 3.037100 Diff=-0.140D-02 RMSDP= 0.128D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037783 Diff= 0.683D-03 RMSDP= 0.698D-04. It= 12 PL= 0.179D-04 DiagD=F ESCF= 3.037760 Diff=-0.235D-04 RMSDP= 0.109D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037720 Diff=-0.401D-04 RMSDP= 0.269D-04. 4-point extrapolation. It= 14 PL= 0.620D-05 DiagD=F ESCF= 3.037735 Diff= 0.151D-04 RMSDP= 0.166D-04. It= 15 PL= 0.695D-05 DiagD=F ESCF= 3.037735 Diff= 0.258D-07 RMSDP= 0.647D-04. It= 16 PL= 0.314D-05 DiagD=F ESCF= 3.037721 Diff=-0.137D-04 RMSDP= 0.391D-05. It= 17 PL= 0.712D-05 DiagD=F ESCF= 3.037732 Diff= 0.111D-04 RMSDP= 0.623D-05. It= 18 PL= 0.231D-05 DiagD=F ESCF= 3.037732 Diff=-0.170D-06 RMSDP= 0.757D-05. It= 19 PL= 0.105D-05 DiagD=F ESCF= 3.037732 Diff=-0.200D-06 RMSDP= 0.256D-05. It= 20 PL= 0.665D-06 DiagD=F ESCF= 3.037732 Diff= 0.424D-07 RMSDP= 0.165D-05. 3-point extrapolation. It= 21 PL= 0.444D-06 DiagD=F ESCF= 3.037732 Diff=-0.128D-07 RMSDP= 0.360D-05. It= 22 PL= 0.175D-05 DiagD=F ESCF= 3.037732 Diff=-0.102D-07 RMSDP= 0.178D-05. It= 23 PL= 0.687D-06 DiagD=F ESCF= 3.037732 Diff= 0.196D-07 RMSDP= 0.157D-05. It= 24 PL= 0.425D-06 DiagD=F ESCF= 3.037732 Diff=-0.113D-07 RMSDP= 0.341D-05. It= 25 PL= 0.374D-06 DiagD=F ESCF= 3.037732 Diff=-0.347D-07 RMSDP= 0.434D-06. It= 26 PL= 0.187D-06 DiagD=F ESCF= 3.037732 Diff= 0.212D-07 RMSDP= 0.186D-06. It= 27 PL= 0.729D-07 DiagD=F ESCF= 3.037732 Diff=-0.170D-09 RMSDP= 0.212D-06. It= 28 PL= 0.340D-07 DiagD=F ESCF= 3.037732 Diff=-0.170D-09 RMSDP= 0.774D-07. Energy= 0.111636774416 NIter= 29. Dipole moment= 0.215102 -0.000346 0.049307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107980 -0.000058711 -0.000092481 2 1 0.000005692 -0.000010895 -0.000017267 3 6 -0.000060510 -0.000062897 -0.000001665 4 1 0.000073247 0.000000304 0.000067005 5 1 -0.000066468 -0.000025504 -0.000008717 6 6 0.000098879 0.000006661 0.000080555 7 1 -0.000085971 -0.000051061 -0.000104438 8 1 0.000105500 0.000082750 -0.000007333 9 6 -0.000027199 0.000142404 -0.000092739 10 1 0.000033479 0.000075643 -0.000040734 11 6 -0.000080732 -0.000130325 0.000006787 12 1 0.000006430 -0.000010781 0.000037021 13 6 -0.000119741 0.000047014 0.000066327 14 1 -0.000025751 0.000009028 0.000020316 15 1 0.000012368 -0.000013996 0.000016118 16 1 0.000022796 0.000000365 0.000071244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142404 RMS 0.000063489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211888 RMS 0.000045556 Search for a saddle point. Step number 48 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 Eigenvalues --- -0.08371 0.00149 0.00965 0.01642 0.01724 Eigenvalues --- 0.02140 0.02289 0.03275 0.04222 0.04379 Eigenvalues --- 0.04821 0.05659 0.06263 0.06608 0.07119 Eigenvalues --- 0.07341 0.08051 0.08321 0.08486 0.08982 Eigenvalues --- 0.09249 0.09900 0.10952 0.15739 0.15921 Eigenvalues --- 0.19171 0.20218 0.20429 0.32665 0.32705 Eigenvalues --- 0.33607 0.33623 0.33626 0.33635 0.33681 Eigenvalues --- 0.33710 0.33842 0.33850 0.37255 0.44726 Eigenvalues --- 0.56580 0.624111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00817 0.59677 -0.06915 -0.00432 -0.00986 R6 R7 R8 R9 R10 1 -0.00941 -0.13322 -0.00855 -0.00620 0.54126 R11 R12 R13 R14 R15 1 -0.00551 -0.04978 -0.00222 0.00882 0.08334 R16 A1 A2 A3 A4 1 0.00831 -0.12956 0.02769 0.01831 -0.03116 A5 A6 A7 A8 A9 1 -0.01658 0.02349 -0.06215 -0.12590 -0.00811 A10 A11 A12 A13 A14 1 0.00451 0.03509 0.04228 0.04433 0.02535 A15 A16 A17 A18 A19 1 -0.01935 -0.00034 -0.11021 -0.03809 -0.10029 A20 A21 A22 A23 A24 1 -0.02357 -0.03668 0.03047 0.01108 0.02113 A25 A26 A27 A28 A29 1 -0.00554 0.02894 -0.02021 0.02881 0.00052 A30 D1 D2 D3 D4 1 -0.02522 -0.01737 -0.01562 -0.02710 -0.01516 D5 D6 D7 D8 D9 1 -0.01340 -0.02488 -0.00647 -0.00472 -0.01619 D10 D11 D12 D13 D14 1 -0.16591 -0.18437 0.00158 -0.01688 0.03373 D15 D16 D17 D18 D19 1 0.01526 -0.10886 0.06887 0.02051 -0.04275 D20 D21 D22 D23 D24 1 0.13498 0.08662 -0.25175 -0.07402 -0.12238 D25 D26 D27 D28 D29 1 0.00749 -0.00342 -0.00545 0.01145 0.00054 D30 D31 D32 D33 D34 1 -0.00149 0.01370 0.00279 0.00076 0.03129 D35 D36 D37 D38 D39 1 0.00698 0.15874 0.13443 -0.02105 -0.04535 D40 D41 D42 D43 1 0.00865 0.03514 -0.01099 0.01550 RFO step: Lambda0=3.093336454D-08 Lambda=-2.31893614D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01271490 RMS(Int)= 0.00008797 Iteration 2 RMS(Cart)= 0.00010620 RMS(Int)= 0.00002682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08018 -0.00001 0.00000 -0.00018 -0.00018 2.08000 R2 4.00019 0.00000 0.00000 0.00922 0.00921 4.00941 R3 2.61173 -0.00014 0.00000 -0.00190 -0.00189 2.60984 R4 2.07668 -0.00002 0.00000 -0.00044 -0.00044 2.07624 R5 2.07922 0.00001 0.00000 -0.00022 -0.00022 2.07900 R6 2.07808 -0.00002 0.00000 -0.00021 -0.00021 2.07788 R7 2.61347 -0.00010 0.00000 -0.00091 -0.00093 2.61254 R8 2.07909 0.00000 0.00000 -0.00010 -0.00010 2.07899 R9 2.07781 -0.00001 0.00000 0.00036 0.00036 2.07817 R10 4.00954 -0.00010 0.00000 -0.00785 -0.00786 4.00168 R11 2.08005 -0.00003 0.00000 -0.00005 -0.00005 2.08000 R12 2.61141 -0.00020 0.00000 -0.00164 -0.00162 2.60979 R13 2.07661 -0.00002 0.00000 -0.00016 -0.00016 2.07645 R14 2.08223 -0.00003 0.00000 -0.00041 -0.00041 2.08182 R15 2.64094 -0.00021 0.00000 -0.00089 -0.00087 2.64007 R16 2.08232 -0.00003 0.00000 -0.00054 -0.00054 2.08178 A1 1.55348 -0.00001 0.00000 -0.00357 -0.00357 1.54991 A2 2.11606 -0.00001 0.00000 -0.00055 -0.00056 2.11549 A3 2.00277 0.00000 0.00000 -0.00003 -0.00003 2.00275 A4 1.73267 0.00002 0.00000 0.00016 0.00012 1.73279 A5 1.77364 0.00000 0.00000 0.00133 0.00136 1.77500 A6 2.09401 0.00000 0.00000 0.00131 0.00132 2.09533 A7 1.57224 0.00000 0.00000 0.00095 0.00099 1.57323 A8 1.59045 0.00002 0.00000 -0.00630 -0.00624 1.58421 A9 1.91781 -0.00004 0.00000 0.00099 0.00086 1.91867 A10 2.01153 0.00001 0.00000 0.00083 0.00082 2.01235 A11 2.09401 0.00001 0.00000 0.00131 0.00132 2.09533 A12 2.09440 -0.00001 0.00000 -0.00028 -0.00028 2.09412 A13 2.09297 0.00001 0.00000 0.00243 0.00244 2.09541 A14 2.09624 -0.00002 0.00000 -0.00327 -0.00326 2.09298 A15 1.92031 -0.00003 0.00000 -0.00286 -0.00299 1.91733 A16 2.01221 0.00000 0.00000 -0.00041 -0.00042 2.01179 A17 1.57500 0.00003 0.00000 0.00002 0.00008 1.57508 A18 1.58159 0.00002 0.00000 0.00601 0.00606 1.58765 A19 1.54889 0.00000 0.00000 0.00378 0.00379 1.55268 A20 1.73597 0.00003 0.00000 -0.00232 -0.00239 1.73358 A21 1.77288 0.00000 0.00000 0.00137 0.00141 1.77429 A22 2.11688 -0.00001 0.00000 -0.00129 -0.00129 2.11559 A23 2.00284 0.00001 0.00000 -0.00053 -0.00054 2.00230 A24 2.09384 -0.00002 0.00000 0.00075 0.00075 2.09459 A25 2.08799 0.00001 0.00000 0.00095 0.00096 2.08895 A26 2.11520 -0.00003 0.00000 -0.00102 -0.00104 2.11416 A27 2.06618 0.00002 0.00000 0.00083 0.00083 2.06701 A28 2.11584 0.00001 0.00000 -0.00176 -0.00177 2.11407 A29 2.08789 -0.00002 0.00000 0.00081 0.00082 2.08871 A30 2.06588 0.00000 0.00000 0.00102 0.00102 2.06690 D1 0.93206 0.00000 0.00000 -0.01622 -0.01622 0.91584 D2 2.94371 0.00001 0.00000 -0.01544 -0.01544 2.92826 D3 -1.19954 0.00000 0.00000 -0.01828 -0.01828 -1.21782 D4 3.05294 -0.00001 0.00000 -0.01741 -0.01742 3.03552 D5 -1.21859 0.00000 0.00000 -0.01663 -0.01665 -1.23524 D6 0.92135 -0.00001 0.00000 -0.01947 -0.01949 0.90186 D7 -1.07652 0.00000 0.00000 -0.01551 -0.01551 -1.09203 D8 0.93513 0.00001 0.00000 -0.01473 -0.01474 0.92039 D9 3.07507 0.00000 0.00000 -0.01757 -0.01757 3.05750 D10 -2.71757 0.00001 0.00000 0.00119 0.00119 -2.71639 D11 0.60477 -0.00002 0.00000 -0.00385 -0.00384 0.60094 D12 1.91620 0.00001 0.00000 0.00545 0.00547 1.92167 D13 -1.04464 -0.00002 0.00000 0.00041 0.00045 -1.04419 D14 0.00925 0.00000 0.00000 0.00324 0.00325 0.01250 D15 -2.95158 -0.00003 0.00000 -0.00180 -0.00178 -2.95336 D16 1.76682 0.00005 0.00000 0.02542 0.02540 1.79222 D17 -1.81791 0.00004 0.00000 0.02211 0.02212 -1.79579 D18 -0.02057 0.00003 0.00000 0.02610 0.02608 0.00552 D19 -0.01594 0.00007 0.00000 0.02293 0.02292 0.00698 D20 2.68252 0.00006 0.00000 0.01961 0.01964 2.70216 D21 -1.80332 0.00005 0.00000 0.02360 0.02360 -1.77972 D22 -2.71048 0.00005 0.00000 0.01800 0.01797 -2.69251 D23 -0.01202 0.00004 0.00000 0.01469 0.01469 0.00267 D24 1.78532 0.00003 0.00000 0.01868 0.01865 1.80398 D25 1.23505 -0.00004 0.00000 -0.02611 -0.02611 1.20894 D26 -0.88610 -0.00003 0.00000 -0.02530 -0.02530 -0.91140 D27 -3.04055 -0.00003 0.00000 -0.02574 -0.02573 -3.06628 D28 -0.89718 -0.00006 0.00000 -0.02810 -0.02810 -0.92529 D29 -3.01833 -0.00005 0.00000 -0.02729 -0.02730 -3.04562 D30 1.11041 -0.00004 0.00000 -0.02773 -0.02773 1.08268 D31 -2.90947 -0.00006 0.00000 -0.02775 -0.02775 -2.93722 D32 1.25257 -0.00005 0.00000 -0.02694 -0.02694 1.22563 D33 -0.90188 -0.00005 0.00000 -0.02737 -0.02737 -0.92926 D34 1.03933 0.00004 0.00000 0.00683 0.00679 1.04612 D35 -1.92310 0.00002 0.00000 0.00627 0.00625 -1.91684 D36 -0.60685 0.00002 0.00000 0.00405 0.00404 -0.60281 D37 2.71391 0.00000 0.00000 0.00349 0.00351 2.71741 D38 2.94749 0.00006 0.00000 0.00722 0.00719 2.95468 D39 -0.01494 0.00003 0.00000 0.00666 0.00665 -0.00829 D40 -0.00334 0.00001 0.00000 0.00520 0.00520 0.00186 D41 2.96128 0.00003 0.00000 0.00573 0.00572 2.96700 D42 -2.96638 -0.00002 0.00000 0.00021 0.00023 -2.96615 D43 -0.00175 0.00000 0.00000 0.00074 0.00074 -0.00101 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.047676 0.001800 NO RMS Displacement 0.012724 0.001200 NO Predicted change in Energy=-1.170586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346246 1.397740 0.584690 2 1 0 0.051536 0.962219 1.551638 3 6 0 -1.460803 0.660610 -0.247639 4 1 0 -2.032441 1.143957 0.558558 5 1 0 -1.311913 1.271610 -1.149611 6 6 0 -1.412887 -0.718499 -0.331665 7 1 0 -1.951705 -1.334418 0.403634 8 1 0 -1.223303 -1.202728 -1.300666 9 6 0 0.437159 -1.421117 0.421910 10 1 0 0.117761 -1.119580 1.431153 11 6 0 1.249248 0.759045 -0.242358 12 1 0 1.830482 1.345432 -0.971706 13 6 0 1.294947 -0.634995 -0.322059 14 1 0 1.909744 -1.095201 -1.111886 15 1 0 0.200970 2.483948 0.506069 16 1 0 0.364462 -2.498707 0.219660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100691 0.000000 3 C 2.121687 2.369712 0.000000 4 H 2.392330 2.315642 1.100158 0.000000 5 H 2.402748 3.041622 1.099565 1.858305 0.000000 6 C 2.900469 2.918249 1.382498 2.155246 2.154012 7 H 3.574639 3.256598 2.155291 2.484524 3.100529 8 H 3.574980 3.801033 2.153440 3.101347 2.480528 9 C 2.825016 2.665573 2.895539 3.563314 3.574873 10 H 2.665634 2.086334 2.911921 3.241665 3.797644 11 C 1.381069 2.166614 2.711843 3.399869 2.765028 12 H 2.151293 3.111072 3.438868 4.159865 3.148293 13 C 2.419553 2.758243 3.046028 3.874489 3.334022 14 H 3.396711 3.844512 3.897484 4.831670 3.997786 15 H 1.098697 1.852351 2.579559 2.605083 2.549482 16 H 3.913550 3.721571 3.678484 4.373671 4.347462 6 7 8 9 10 6 C 0.000000 7 H 1.100156 0.000000 8 H 1.099720 1.858104 0.000000 9 C 2.117597 2.390507 2.402519 0.000000 10 H 2.368813 2.320483 3.044372 1.100686 0.000000 11 C 3.045994 3.878916 3.328976 2.419473 2.758647 12 H 3.897296 4.835090 3.990857 3.396662 3.844922 13 C 2.709138 3.399495 2.760720 1.381042 2.166642 14 H 3.433734 4.155095 3.140571 2.151106 3.111084 15 H 3.682663 4.384566 4.345622 3.913106 3.721306 16 H 2.575280 2.598855 2.551853 1.098812 1.852179 11 12 13 14 15 11 C 0.000000 12 H 1.101649 0.000000 13 C 1.397064 2.151960 0.000000 14 H 2.151874 2.445940 1.101631 0.000000 15 H 2.152747 2.476963 3.407402 4.283456 0.000000 16 H 3.407235 4.283220 2.152366 2.476033 4.993556 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 -0.402876 -1.409275 0.511640 2 1 0 -0.105268 -1.044679 1.506637 3 6 0 1.448686 -0.707384 -0.250346 4 1 0 1.984832 -1.262304 0.533847 5 1 0 1.287871 -1.257369 -1.188801 6 6 0 1.463390 0.675031 -0.253501 7 1 0 2.016687 1.221998 0.524338 8 1 0 1.311617 1.223038 -1.194797 9 6 0 -0.365954 1.415498 0.514241 10 1 0 -0.077081 1.041464 1.508304 11 6 0 -1.262776 -0.683220 -0.288840 12 1 0 -1.857231 -1.199163 -1.059591 13 6 0 -1.245268 0.713733 -0.286765 14 1 0 -1.825823 1.246573 -1.056589 15 1 0 -0.304632 -2.494508 0.371096 16 1 0 -0.242180 2.498654 0.376976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3811739 3.8585873 2.4566846 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 125.0420421720 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= 8.798553 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.429809 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071566 Diff=-0.358D+00 RMSDP= 0.245D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.026039 Diff=-0.455D-01 RMSDP= 0.264D-03. It= 5 PL= 0.560D-03 DiagD=F ESCF= 3.037892 Diff= 0.119D-01 RMSDP= 0.147D-03. It= 6 PL= 0.245D-03 DiagD=F ESCF= 3.037765 Diff=-0.127D-03 RMSDP= 0.172D-03. It= 7 PL= 0.607D-04 DiagD=F ESCF= 3.037647 Diff=-0.117D-03 RMSDP= 0.484D-04. It= 8 PL= 0.346D-04 DiagD=F ESCF= 3.037678 Diff= 0.307D-04 RMSDP= 0.366D-04. 3-point extrapolation. It= 9 PL= 0.210D-04 DiagD=F ESCF= 3.037672 Diff=-0.663D-05 RMSDP= 0.717D-04. It= 10 PL= 0.693D-04 DiagD=F ESCF= 3.037666 Diff=-0.604D-05 RMSDP= 0.460D-04. It= 11 PL= 0.256D-04 DiagD=F ESCF= 3.037677 Diff= 0.111D-04 RMSDP= 0.347D-04. It= 12 PL= 0.163D-04 DiagD=F ESCF= 3.037671 Diff=-0.594D-05 RMSDP= 0.751D-04. 3-point extrapolation. It= 13 PL= 0.285D-05 DiagD=F ESCF= 3.037653 Diff=-0.175D-04 RMSDP= 0.790D-05. It= 14 PL= 0.208D-05 DiagD=F ESCF= 3.037664 Diff= 0.112D-04 RMSDP= 0.580D-05. It= 15 PL= 0.144D-05 DiagD=F ESCF= 3.037663 Diff=-0.136D-05 RMSDP= 0.126D-04. It= 16 PL= 0.717D-06 DiagD=F ESCF= 3.037662 Diff=-0.493D-06 RMSDP= 0.132D-05. 4-point extrapolation. It= 17 PL= 0.467D-06 DiagD=F ESCF= 3.037663 Diff= 0.282D-06 RMSDP= 0.101D-05. It= 18 PL= 0.434D-06 DiagD=F ESCF= 3.037663 Diff= 0.165D-07 RMSDP= 0.690D-06. It= 19 PL= 0.210D-06 DiagD=F ESCF= 3.037663 Diff=-0.251D-07 RMSDP= 0.522D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037663 Diff=-0.136D-08 RMSDP= 0.395D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 3.037663 Diff=-0.766D-09 RMSDP= 0.117D-05. It= 22 PL= 0.516D-06 DiagD=F ESCF= 3.037663 Diff=-0.263D-09 RMSDP= 0.445D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037663 Diff= 0.533D-09 RMSDP= 0.336D-06. It= 24 PL= 0.995D-07 DiagD=F ESCF= 3.037663 Diff=-0.566D-09 RMSDP= 0.769D-06. It= 25 PL= 0.427D-07 DiagD=F ESCF= 3.037663 Diff=-0.180D-08 RMSDP= 0.678D-07. Energy= 0.111634235091 NIter= 26. Dipole moment= 0.213343 -0.001951 0.050953 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231923 0.000469198 0.000431190 2 1 -0.000129419 0.000078363 0.000071293 3 6 -0.000199847 0.000215668 0.000013814 4 1 -0.000015813 -0.000025309 -0.000023167 5 1 0.000047452 0.000089153 0.000022298 6 6 -0.000268542 -0.000088001 -0.000228938 7 1 0.000093391 0.000011979 0.000103945 8 1 -0.000016376 -0.000105847 0.000027029 9 6 -0.000200724 -0.000856544 0.000529809 10 1 -0.000133546 -0.000062922 0.000098246 11 6 0.000543435 0.000527405 -0.000165858 12 1 -0.000004020 0.000061231 -0.000156585 13 6 0.000571883 -0.000266560 -0.000503096 14 1 0.000078948 -0.000050599 -0.000123136 15 1 -0.000065835 0.000084416 -0.000049504 16 1 -0.000069063 -0.000081632 -0.000047340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856544 RMS 0.000256940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001077629 RMS 0.000204779 Search for a saddle point. Step number 49 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 41 42 43 44 45 46 47 48 49 Eigenvalues --- -0.08627 0.00172 0.01207 0.01657 0.01840 Eigenvalues --- 0.02136 0.02304 0.03235 0.04229 0.04364 Eigenvalues --- 0.04860 0.05657 0.06300 0.06619 0.07136 Eigenvalues --- 0.07338 0.08078 0.08313 0.08499 0.08961 Eigenvalues --- 0.09273 0.09889 0.10956 0.15743 0.15928 Eigenvalues --- 0.19141 0.20286 0.20419 0.32665 0.32708 Eigenvalues --- 0.33607 0.33624 0.33627 0.33636 0.33682 Eigenvalues --- 0.33710 0.33843 0.33853 0.37297 0.45625 Eigenvalues --- 0.58282 0.626971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00805 0.60500 -0.06850 -0.00465 -0.01060 R6 R7 R8 R9 R10 1 -0.00885 -0.12633 -0.00884 -0.00452 0.52973 R11 R12 R13 R14 R15 1 -0.00450 -0.04504 -0.00213 0.00829 0.09144 R16 A1 A2 A3 A4 1 0.00816 -0.13253 0.02383 0.01766 -0.03704 A5 A6 A7 A8 A9 1 -0.01427 0.02999 -0.06690 -0.12757 -0.01058 A10 A11 A12 A13 A14 1 0.00506 0.04257 0.03715 0.04954 0.01898 A15 A16 A17 A18 A19 1 -0.01783 -0.00162 -0.10165 -0.04130 -0.09557 A20 A21 A22 A23 A24 1 -0.02535 -0.03292 0.02763 0.00872 0.02404 A25 A26 A27 A28 A29 1 -0.00541 0.02695 -0.01739 0.02697 0.00028 A30 D1 D2 D3 D4 1 -0.02321 -0.00352 -0.00069 -0.01863 -0.00580 D5 D6 D7 D8 D9 1 -0.00296 -0.02091 0.00845 0.01128 -0.00666 D10 D11 D12 D13 D14 1 -0.17059 -0.19642 0.00479 -0.02104 0.03569 D15 D16 D17 D18 D19 1 0.00986 -0.09560 0.07408 0.01961 -0.02552 D20 D21 D22 D23 D24 1 0.14416 0.08969 -0.24476 -0.07508 -0.12955 D25 D26 D27 D28 D29 1 0.00040 -0.00833 -0.01415 -0.00568 -0.01440 D30 D31 D32 D33 D34 1 -0.02022 -0.00143 -0.01016 -0.01598 0.03576 D35 D36 D37 D38 D39 1 0.01170 0.15921 0.13515 -0.01215 -0.03621 D40 D41 D42 D43 1 0.01079 0.03682 -0.01583 0.01020 RFO step: Lambda0=8.833668607D-07 Lambda=-1.17544800D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330450 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08000 0.00007 0.00000 0.00011 0.00011 2.08011 R2 4.00941 0.00020 0.00000 -0.00446 -0.00446 4.00495 R3 2.60984 0.00083 0.00000 0.00171 0.00171 2.61156 R4 2.07624 0.00010 0.00000 0.00035 0.00035 2.07658 R5 2.07900 -0.00002 0.00000 0.00010 0.00010 2.07910 R6 2.07788 0.00004 0.00000 0.00011 0.00011 2.07799 R7 2.61254 0.00047 0.00000 0.00105 0.00105 2.61359 R8 2.07899 0.00002 0.00000 0.00011 0.00011 2.07911 R9 2.07817 0.00002 0.00000 -0.00018 -0.00018 2.07799 R10 4.00168 0.00030 0.00000 0.00240 0.00240 4.00408 R11 2.08000 0.00011 0.00000 0.00014 0.00014 2.08014 R12 2.60979 0.00108 0.00000 0.00183 0.00183 2.61162 R13 2.07645 0.00009 0.00000 0.00015 0.00015 2.07661 R14 2.08182 0.00013 0.00000 0.00034 0.00034 2.08216 R15 2.64007 0.00104 0.00000 0.00086 0.00086 2.64093 R16 2.08178 0.00015 0.00000 0.00038 0.00038 2.08216 A1 1.54991 -0.00005 0.00000 0.00106 0.00106 1.55097 A2 2.11549 0.00006 0.00000 0.00066 0.00066 2.11615 A3 2.00275 -0.00005 0.00000 -0.00011 -0.00011 2.00263 A4 1.73279 -0.00009 0.00000 0.00094 0.00093 1.73372 A5 1.77500 0.00004 0.00000 -0.00087 -0.00086 1.77414 A6 2.09533 0.00002 0.00000 -0.00096 -0.00096 2.09437 A7 1.57323 -0.00005 0.00000 0.00067 0.00067 1.57389 A8 1.58421 -0.00011 0.00000 0.00141 0.00141 1.58563 A9 1.91867 0.00016 0.00000 0.00037 0.00037 1.91904 A10 2.01235 -0.00001 0.00000 -0.00039 -0.00039 2.01195 A11 2.09533 0.00000 0.00000 -0.00103 -0.00103 2.09431 A12 2.09412 0.00001 0.00000 0.00037 0.00037 2.09449 A13 2.09541 0.00000 0.00000 -0.00109 -0.00109 2.09432 A14 2.09298 0.00002 0.00000 0.00141 0.00141 2.09439 A15 1.91733 0.00022 0.00000 0.00135 0.00135 1.91868 A16 2.01179 -0.00001 0.00000 0.00013 0.00013 2.01192 A17 1.57508 -0.00014 0.00000 -0.00113 -0.00113 1.57395 A18 1.58765 -0.00011 0.00000 -0.00140 -0.00140 1.58625 A19 1.55268 -0.00004 0.00000 -0.00132 -0.00132 1.55136 A20 1.73358 -0.00018 0.00000 0.00037 0.00036 1.73395 A21 1.77429 0.00009 0.00000 -0.00046 -0.00046 1.77383 A22 2.11559 0.00003 0.00000 0.00046 0.00046 2.11605 A23 2.00230 -0.00005 0.00000 0.00026 0.00025 2.00255 A24 2.09459 0.00007 0.00000 -0.00016 -0.00016 2.09443 A25 2.08895 -0.00002 0.00000 -0.00079 -0.00079 2.08816 A26 2.11416 0.00004 0.00000 0.00090 0.00090 2.11505 A27 2.06701 -0.00004 0.00000 -0.00061 -0.00061 2.06640 A28 2.11407 -0.00001 0.00000 0.00092 0.00092 2.11499 A29 2.08871 0.00002 0.00000 -0.00053 -0.00053 2.08818 A30 2.06690 -0.00002 0.00000 -0.00050 -0.00050 2.06640 D1 0.91584 -0.00006 0.00000 0.00094 0.00094 0.91678 D2 2.92826 -0.00007 0.00000 0.00057 0.00057 2.92884 D3 -1.21782 -0.00007 0.00000 0.00169 0.00169 -1.21613 D4 3.03552 -0.00001 0.00000 0.00188 0.00187 3.03739 D5 -1.23524 -0.00002 0.00000 0.00151 0.00151 -1.23374 D6 0.90186 -0.00002 0.00000 0.00262 0.00262 0.90448 D7 -1.09203 -0.00001 0.00000 0.00089 0.00089 -1.09114 D8 0.92039 -0.00002 0.00000 0.00052 0.00052 0.92091 D9 3.05750 -0.00002 0.00000 0.00164 0.00164 3.05913 D10 -2.71639 -0.00009 0.00000 -0.00009 -0.00009 -2.71648 D11 0.60094 0.00004 0.00000 0.00330 0.00330 0.60423 D12 1.92167 0.00001 0.00000 -0.00207 -0.00207 1.91960 D13 -1.04419 0.00014 0.00000 0.00131 0.00132 -1.04288 D14 0.01250 0.00002 0.00000 -0.00129 -0.00129 0.01122 D15 -2.95336 0.00014 0.00000 0.00210 0.00210 -2.95126 D16 1.79222 -0.00001 0.00000 -0.00627 -0.00627 1.78595 D17 -1.79579 0.00000 0.00000 -0.00508 -0.00508 -1.80087 D18 0.00552 0.00002 0.00000 -0.00521 -0.00522 0.00030 D19 0.00698 -0.00005 0.00000 -0.00685 -0.00685 0.00014 D20 2.70216 -0.00004 0.00000 -0.00565 -0.00565 2.69651 D21 -1.77972 -0.00002 0.00000 -0.00579 -0.00579 -1.78551 D22 -2.69251 -0.00003 0.00000 -0.00405 -0.00405 -2.69656 D23 0.00267 -0.00002 0.00000 -0.00286 -0.00286 -0.00019 D24 1.80398 0.00000 0.00000 -0.00300 -0.00300 1.80098 D25 1.20894 0.00005 0.00000 0.00662 0.00662 1.21555 D26 -0.91140 0.00004 0.00000 0.00636 0.00635 -0.90504 D27 -3.06628 0.00000 0.00000 0.00655 0.00655 -3.05973 D28 -0.92529 0.00006 0.00000 0.00797 0.00797 -0.91731 D29 -3.04562 0.00005 0.00000 0.00771 0.00771 -3.03791 D30 1.08268 0.00001 0.00000 0.00791 0.00791 1.09059 D31 -2.93722 0.00008 0.00000 0.00788 0.00788 -2.92934 D32 1.22563 0.00007 0.00000 0.00762 0.00762 1.23325 D33 -0.92926 0.00003 0.00000 0.00782 0.00782 -0.92144 D34 1.04612 -0.00016 0.00000 -0.00288 -0.00289 1.04324 D35 -1.91684 -0.00008 0.00000 -0.00215 -0.00215 -1.91899 D36 -0.60281 0.00000 0.00000 -0.00164 -0.00164 -0.60445 D37 2.71741 0.00008 0.00000 -0.00090 -0.00090 2.71651 D38 2.95468 -0.00014 0.00000 -0.00326 -0.00326 2.95142 D39 -0.00829 -0.00006 0.00000 -0.00252 -0.00252 -0.01081 D40 0.00186 -0.00003 0.00000 -0.00178 -0.00177 0.00009 D41 2.96700 -0.00011 0.00000 -0.00251 -0.00251 2.96449 D42 -2.96615 0.00010 0.00000 0.00159 0.00159 -2.96456 D43 -0.00101 0.00002 0.00000 0.00085 0.00086 -0.00016 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.011976 0.001800 NO RMS Displacement 0.003304 0.001200 NO Predicted change in Energy=-5.441082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344426 1.398239 0.585060 2 1 0 0.048778 0.964199 1.552453 3 6 0 -1.459524 0.662008 -0.248772 4 1 0 -2.033065 1.147066 0.555115 5 1 0 -1.309748 1.271044 -1.151996 6 6 0 -1.413469 -0.717914 -0.329570 7 1 0 -1.950484 -1.330423 0.409971 8 1 0 -1.227242 -1.206099 -1.297130 9 6 0 0.438224 -1.423992 0.420290 10 1 0 0.118357 -1.125826 1.430467 11 6 0 1.250090 0.759392 -0.240472 12 1 0 1.830906 1.346468 -0.969871 13 6 0 1.296493 -0.634986 -0.321865 14 1 0 1.911984 -1.093532 -1.112396 15 1 0 0.198982 2.484478 0.504649 16 1 0 0.364796 -2.500808 0.213790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100748 0.000000 3 C 2.119327 2.368693 0.000000 4 H 2.390910 2.315642 1.100212 0.000000 5 H 2.402049 3.042005 1.099623 1.858168 0.000000 6 C 2.899111 2.917136 1.383053 2.155161 2.154785 7 H 3.569715 3.250786 2.155173 2.483111 3.101277 8 H 3.577059 3.802439 2.154723 3.101217 2.482763 9 C 2.828592 2.671501 2.898360 3.568724 3.576411 10 H 2.671464 2.094738 2.916488 3.249753 3.801788 11 C 1.381976 2.167874 2.711376 3.400347 2.765039 12 H 2.151770 3.111949 3.437353 4.158800 3.146834 13 C 2.421352 2.761748 3.046828 3.876952 3.333851 14 H 3.398164 3.848014 3.898055 4.833662 3.996542 15 H 1.098880 1.852486 2.576758 2.602548 2.548168 16 H 3.916736 3.728024 3.680422 4.378723 4.346992 6 7 8 9 10 6 C 0.000000 7 H 1.100216 0.000000 8 H 1.099626 1.858152 0.000000 9 C 2.118868 2.390563 2.402246 0.000000 10 H 2.368673 2.315897 3.042509 1.100761 0.000000 11 C 3.047116 3.877381 3.334195 2.421342 2.761685 12 H 3.898413 4.834110 3.996869 3.398169 3.847945 13 C 2.711241 3.400306 2.765239 1.382009 2.167855 14 H 3.436938 4.158411 3.146671 2.151812 3.111959 15 H 3.681200 4.379800 4.347514 3.916694 3.727994 16 H 2.576077 2.601693 2.548280 1.098893 1.852460 11 12 13 14 15 11 C 0.000000 12 H 1.101829 0.000000 13 C 1.397521 2.152131 0.000000 14 H 2.152134 2.445503 1.101832 0.000000 15 H 2.153128 2.476379 3.408623 4.283850 0.000000 16 H 3.408665 4.283930 2.153202 2.476486 4.996516 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 -0.386934 -1.413619 0.512198 2 1 0 -0.091740 -1.047482 1.507413 3 6 0 1.454388 -0.694570 -0.252033 4 1 0 1.998009 -1.245725 0.529741 5 1 0 1.297884 -1.244216 -1.191483 6 6 0 1.457457 0.688480 -0.252163 7 1 0 2.003627 1.237379 0.529428 8 1 0 1.303564 1.238540 -1.191804 9 6 0 -0.380271 1.414965 0.512415 10 1 0 -0.086922 1.047250 1.507607 11 6 0 -1.256766 -0.695975 -0.286699 12 1 0 -1.845982 -1.218537 -1.057271 13 6 0 -1.253534 0.701542 -0.286578 14 1 0 -1.840204 1.226960 -1.057154 15 1 0 -0.277964 -2.497804 0.370050 16 1 0 -0.266321 2.498699 0.370627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760980 3.8583961 2.4540841 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 125.0002960749 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= 8.793041 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.428125 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070921 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025874 Diff=-0.450D-01 RMSDP= 0.242D-03. It= 5 PL= 0.552D-03 DiagD=F ESCF= 3.037689 Diff= 0.118D-01 RMSDP= 0.127D-03. It= 6 PL= 0.239D-03 DiagD=F ESCF= 3.037589 Diff=-0.993D-04 RMSDP= 0.143D-03. It= 7 PL= 0.582D-04 DiagD=F ESCF= 3.037507 Diff=-0.824D-04 RMSDP= 0.388D-04. It= 8 PL= 0.321D-04 DiagD=F ESCF= 3.037530 Diff= 0.228D-04 RMSDP= 0.293D-04. 3-point extrapolation. It= 9 PL= 0.189D-04 DiagD=F ESCF= 3.037526 Diff=-0.424D-05 RMSDP= 0.550D-04. It= 10 PL= 0.612D-04 DiagD=F ESCF= 3.037521 Diff=-0.442D-05 RMSDP= 0.375D-04. It= 11 PL= 0.235D-04 DiagD=F ESCF= 3.037529 Diff= 0.798D-05 RMSDP= 0.282D-04. It= 12 PL= 0.146D-04 DiagD=F ESCF= 3.037525 Diff=-0.394D-05 RMSDP= 0.583D-04. 3-point extrapolation. It= 13 PL= 0.246D-05 DiagD=F ESCF= 3.037514 Diff=-0.107D-04 RMSDP= 0.717D-05. It= 14 PL= 0.190D-05 DiagD=F ESCF= 3.037521 Diff= 0.659D-05 RMSDP= 0.522D-05. It= 15 PL= 0.124D-05 DiagD=F ESCF= 3.037520 Diff=-0.963D-06 RMSDP= 0.110D-04. It= 16 PL= 0.640D-06 DiagD=F ESCF= 3.037520 Diff=-0.379D-06 RMSDP= 0.128D-05. 4-point extrapolation. It= 17 PL= 0.440D-06 DiagD=F ESCF= 3.037520 Diff= 0.209D-06 RMSDP= 0.977D-06. It= 18 PL= 0.405D-06 DiagD=F ESCF= 3.037520 Diff= 0.133D-07 RMSDP= 0.674D-06. It= 19 PL= 0.205D-06 DiagD=F ESCF= 3.037520 Diff=-0.214D-07 RMSDP= 0.510D-06. It= 20 PL= 0.145D-06 DiagD=F ESCF= 3.037520 Diff=-0.128D-08 RMSDP= 0.387D-06. 3-point extrapolation. It= 21 PL= 0.120D-06 DiagD=F ESCF= 3.037520 Diff=-0.751D-09 RMSDP= 0.110D-05. It= 22 PL= 0.513D-06 DiagD=F ESCF= 3.037520 Diff=-0.261D-09 RMSDP= 0.438D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037520 Diff= 0.542D-09 RMSDP= 0.331D-06. It= 24 PL= 0.989D-07 DiagD=F ESCF= 3.037520 Diff=-0.540D-09 RMSDP= 0.953D-06. It= 25 PL= 0.342D-07 DiagD=F ESCF= 3.037520 Diff=-0.261D-08 RMSDP= 0.227D-07. Energy= 0.111628985189 NIter= 26. Dipole moment= 0.214717 -0.000422 0.049752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000867 -0.000078606 -0.000073406 2 1 0.000017197 0.000000784 0.000003889 3 6 0.000037048 -0.000031926 0.000017455 4 1 0.000000056 -0.000016085 -0.000007120 5 1 -0.000013553 -0.000007202 -0.000004561 6 6 0.000049181 0.000060581 0.000027596 7 1 -0.000008666 0.000018785 -0.000004158 8 1 -0.000000364 -0.000001069 -0.000000709 9 6 0.000010796 0.000070273 -0.000068315 10 1 0.000014486 0.000001179 0.000000820 11 6 -0.000042431 -0.000090669 0.000051237 12 1 -0.000002361 -0.000005897 0.000004446 13 6 -0.000070820 0.000069942 0.000053603 14 1 0.000000897 0.000004650 0.000014518 15 1 -0.000001726 -0.000011596 -0.000006895 16 1 0.000009391 0.000016856 -0.000008400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090669 RMS 0.000034977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144272 RMS 0.000026110 Search for a saddle point. Step number 50 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 41 42 43 44 45 46 47 48 49 50 Eigenvalues --- -0.08670 0.00100 0.01267 0.01630 0.01846 Eigenvalues --- 0.02131 0.02419 0.03030 0.04211 0.04330 Eigenvalues --- 0.04853 0.05653 0.06300 0.06594 0.07136 Eigenvalues --- 0.07342 0.08064 0.08322 0.08500 0.08955 Eigenvalues --- 0.09272 0.09888 0.10953 0.15735 0.15937 Eigenvalues --- 0.18945 0.20290 0.20440 0.32664 0.32708 Eigenvalues --- 0.33607 0.33625 0.33627 0.33636 0.33680 Eigenvalues --- 0.33710 0.33844 0.33857 0.37378 0.46548 Eigenvalues --- 0.59135 0.630481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00825 0.60938 -0.07420 -0.00525 -0.01117 R6 R7 R8 R9 R10 1 -0.00880 -0.12554 -0.00969 -0.00377 0.53132 R11 R12 R13 R14 R15 1 -0.00468 -0.05021 -0.00299 0.00777 0.09139 R16 A1 A2 A3 A4 1 0.00722 -0.13195 0.02214 0.01832 -0.04041 A5 A6 A7 A8 A9 1 -0.01368 0.03210 -0.07945 -0.12111 -0.00920 A10 A11 A12 A13 A14 1 0.00731 0.04425 0.03582 0.04977 0.01758 A15 A16 A17 A18 A19 1 -0.01883 0.00057 -0.09215 -0.05215 -0.08952 A20 A21 A22 A23 A24 1 -0.02837 -0.03266 0.02718 0.01022 0.02168 A25 A26 A27 A28 A29 1 -0.00667 0.02973 -0.01640 0.02892 -0.00073 A30 D1 D2 D3 D4 1 -0.02106 -0.00183 0.00280 -0.01363 -0.00629 D5 D6 D7 D8 D9 1 -0.00166 -0.01810 0.00925 0.01388 -0.00256 D10 D11 D12 D13 D14 1 -0.15242 -0.19425 0.02484 -0.01699 0.05641 D15 D16 D17 D18 D19 1 0.01458 -0.08929 0.08405 0.01443 -0.00525 D20 D21 D22 D23 D24 1 0.16809 0.09846 -0.23013 -0.05678 -0.12641 D25 D26 D27 D28 D29 1 0.00541 -0.00379 -0.00610 -0.00474 -0.01393 D30 D31 D32 D33 D34 1 -0.01624 -0.00303 -0.01222 -0.01454 0.04206 D35 D36 D37 D38 D39 1 -0.00228 0.16033 0.11599 -0.00843 -0.05277 D40 D41 D42 D43 1 0.00288 0.04864 -0.03933 0.00642 RFO step: Lambda0=3.545050487D-08 Lambda=-1.75774330D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073969 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 R2 4.00495 -0.00005 0.00000 0.00004 0.00004 4.00499 R3 2.61156 -0.00009 0.00000 -0.00026 -0.00026 2.61129 R4 2.07658 -0.00001 0.00000 -0.00002 -0.00002 2.07656 R5 2.07910 -0.00001 0.00000 -0.00003 -0.00003 2.07907 R6 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07797 R7 2.61359 -0.00010 0.00000 -0.00042 -0.00042 2.61317 R8 2.07911 -0.00001 0.00000 -0.00004 -0.00004 2.07907 R9 2.07799 0.00000 0.00000 -0.00002 -0.00002 2.07797 R10 4.00408 -0.00004 0.00000 0.00087 0.00087 4.00495 R11 2.08014 0.00000 0.00000 -0.00002 -0.00002 2.08012 R12 2.61162 -0.00011 0.00000 -0.00034 -0.00034 2.61128 R13 2.07661 -0.00002 0.00000 -0.00004 -0.00004 2.07656 R14 2.08216 -0.00001 0.00000 0.00000 0.00000 2.08216 R15 2.64093 -0.00014 0.00000 -0.00023 -0.00023 2.64071 R16 2.08216 -0.00001 0.00000 -0.00001 -0.00001 2.08215 A1 1.55097 0.00001 0.00000 0.00019 0.00019 1.55116 A2 2.11615 -0.00001 0.00000 -0.00001 -0.00001 2.11615 A3 2.00263 0.00000 0.00000 0.00006 0.00006 2.00269 A4 1.73372 0.00002 0.00000 0.00001 0.00001 1.73373 A5 1.77414 -0.00002 0.00000 -0.00023 -0.00023 1.77391 A6 2.09437 0.00000 0.00000 -0.00003 -0.00003 2.09434 A7 1.57389 0.00002 0.00000 -0.00023 -0.00023 1.57366 A8 1.58563 0.00002 0.00000 0.00039 0.00039 1.58601 A9 1.91904 -0.00003 0.00000 -0.00019 -0.00019 1.91884 A10 2.01195 0.00000 0.00000 0.00005 0.00005 2.01200 A11 2.09431 0.00000 0.00000 -0.00010 -0.00010 2.09420 A12 2.09449 0.00000 0.00000 0.00008 0.00008 2.09457 A13 2.09432 -0.00001 0.00000 -0.00021 -0.00021 2.09411 A14 2.09439 0.00000 0.00000 0.00024 0.00024 2.09463 A15 1.91868 0.00000 0.00000 0.00014 0.00014 1.91881 A16 2.01192 0.00000 0.00000 0.00011 0.00011 2.01203 A17 1.57395 0.00001 0.00000 0.00002 0.00002 1.57398 A18 1.58625 0.00000 0.00000 -0.00050 -0.00050 1.58575 A19 1.55136 0.00000 0.00000 -0.00026 -0.00026 1.55110 A20 1.73395 0.00001 0.00000 0.00017 0.00016 1.73411 A21 1.77383 0.00000 0.00000 -0.00016 -0.00016 1.77367 A22 2.11605 -0.00001 0.00000 0.00009 0.00009 2.11615 A23 2.00255 0.00001 0.00000 0.00013 0.00013 2.00268 A24 2.09443 -0.00001 0.00000 -0.00012 -0.00012 2.09431 A25 2.08816 0.00000 0.00000 0.00004 0.00004 2.08820 A26 2.11505 0.00000 0.00000 0.00001 0.00001 2.11506 A27 2.06640 0.00000 0.00000 -0.00006 -0.00006 2.06634 A28 2.11499 0.00000 0.00000 0.00009 0.00009 2.11508 A29 2.08818 0.00000 0.00000 0.00003 0.00003 2.08821 A30 2.06640 0.00000 0.00000 -0.00007 -0.00007 2.06633 D1 0.91678 0.00000 0.00000 0.00095 0.00095 0.91773 D2 2.92884 0.00000 0.00000 0.00100 0.00100 2.92983 D3 -1.21613 0.00000 0.00000 0.00120 0.00120 -1.21493 D4 3.03739 0.00000 0.00000 0.00097 0.00097 3.03836 D5 -1.23374 0.00000 0.00000 0.00102 0.00102 -1.23272 D6 0.90448 0.00000 0.00000 0.00122 0.00122 0.90571 D7 -1.09114 -0.00001 0.00000 0.00086 0.00086 -1.09028 D8 0.92091 0.00000 0.00000 0.00091 0.00091 0.92183 D9 3.05913 0.00000 0.00000 0.00112 0.00112 3.06025 D10 -2.71648 0.00001 0.00000 0.00000 0.00000 -2.71648 D11 0.60423 0.00001 0.00000 0.00007 0.00007 0.60430 D12 1.91960 -0.00001 0.00000 -0.00022 -0.00022 1.91938 D13 -1.04288 -0.00001 0.00000 -0.00015 -0.00015 -1.04303 D14 0.01122 0.00000 0.00000 0.00006 0.00006 0.01128 D15 -2.95126 0.00000 0.00000 0.00013 0.00013 -2.95113 D16 1.78595 0.00000 0.00000 -0.00152 -0.00152 1.78443 D17 -1.80087 0.00000 0.00000 -0.00112 -0.00112 -1.80199 D18 0.00030 0.00000 0.00000 -0.00154 -0.00154 -0.00124 D19 0.00014 0.00000 0.00000 -0.00105 -0.00105 -0.00091 D20 2.69651 0.00000 0.00000 -0.00065 -0.00065 2.69585 D21 -1.78551 0.00000 0.00000 -0.00107 -0.00107 -1.78658 D22 -2.69656 0.00001 0.00000 -0.00113 -0.00113 -2.69769 D23 -0.00019 0.00000 0.00000 -0.00073 -0.00073 -0.00092 D24 1.80098 0.00000 0.00000 -0.00114 -0.00114 1.79983 D25 1.21555 0.00000 0.00000 0.00147 0.00147 1.21703 D26 -0.90504 0.00000 0.00000 0.00141 0.00141 -0.90363 D27 -3.05973 0.00000 0.00000 0.00153 0.00153 -3.05819 D28 -0.91731 0.00000 0.00000 0.00166 0.00166 -0.91566 D29 -3.03791 0.00001 0.00000 0.00160 0.00160 -3.03631 D30 1.09059 0.00001 0.00000 0.00172 0.00172 1.09231 D31 -2.92934 0.00000 0.00000 0.00155 0.00155 -2.92779 D32 1.23325 0.00000 0.00000 0.00149 0.00149 1.23473 D33 -0.92144 0.00001 0.00000 0.00161 0.00161 -0.91983 D34 1.04324 0.00000 0.00000 -0.00027 -0.00027 1.04297 D35 -1.91899 0.00000 0.00000 -0.00054 -0.00054 -1.91953 D36 -0.60445 -0.00001 0.00000 -0.00008 -0.00008 -0.60453 D37 2.71651 -0.00001 0.00000 -0.00035 -0.00035 2.71616 D38 2.95142 0.00001 0.00000 -0.00040 -0.00040 2.95102 D39 -0.01081 0.00000 0.00000 -0.00067 -0.00067 -0.01148 D40 0.00009 0.00000 0.00000 -0.00030 -0.00030 -0.00021 D41 2.96449 0.00000 0.00000 -0.00002 -0.00002 2.96447 D42 -2.96456 -0.00001 0.00000 -0.00024 -0.00024 -2.96480 D43 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002783 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-7.014585D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344277 1.397934 0.585277 2 1 0 0.048492 0.963631 1.552510 3 6 0 -1.459482 0.662087 -0.249364 4 1 0 -2.033100 1.147827 0.554036 5 1 0 -1.309219 1.270461 -1.152945 6 6 0 -1.413855 -0.717689 -0.329095 7 1 0 -1.950507 -1.329275 0.411444 8 1 0 -1.228162 -1.206909 -1.296221 9 6 0 0.438582 -1.424077 0.419935 10 1 0 0.118755 -1.126421 1.430262 11 6 0 1.250067 0.759430 -0.240152 12 1 0 1.830988 1.346693 -0.969319 13 6 0 1.296569 -0.634801 -0.321926 14 1 0 1.912266 -1.093007 -1.112487 15 1 0 0.198727 2.484161 0.505029 16 1 0 0.365106 -2.500732 0.212739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100748 0.000000 3 C 2.119349 2.368895 0.000000 4 H 2.390700 2.316010 1.100197 0.000000 5 H 2.402438 3.042533 1.099616 1.858178 0.000000 6 C 2.898786 2.916459 1.382831 2.154887 2.154627 7 H 3.568462 3.248915 2.154831 2.482577 3.101159 8 H 3.577402 3.802152 2.154661 3.100993 2.482833 9 C 2.828423 2.671338 2.898739 3.569578 3.576212 10 H 2.671559 2.094803 2.917316 3.251223 3.802251 11 C 1.381837 2.167744 2.711312 3.400113 2.764830 12 H 2.151675 3.111856 3.437181 4.158285 3.146495 13 C 2.421134 2.761556 3.046801 3.877082 3.333278 14 H 3.397908 3.847807 3.897950 4.833689 3.995695 15 H 1.098869 1.852511 2.576571 2.601777 2.548695 16 H 3.916480 3.727874 3.680501 4.379482 4.346304 6 7 8 9 10 6 C 0.000000 7 H 1.100196 0.000000 8 H 1.099614 1.858191 0.000000 9 C 2.119328 2.390985 2.402164 0.000000 10 H 2.368817 2.315380 3.042101 1.100750 0.000000 11 C 3.047338 3.876975 3.335175 2.421141 2.761627 12 H 3.898790 4.833944 3.998268 3.397938 3.847860 13 C 2.711700 3.400533 2.766012 1.381830 2.167741 14 H 3.437680 4.159231 3.147860 2.151666 3.111812 15 H 3.680764 4.378386 4.347932 3.916515 3.728103 16 H 2.576340 2.602664 2.547439 1.098870 1.852507 11 12 13 14 15 11 C 0.000000 12 H 1.101832 0.000000 13 C 1.397401 2.151985 0.000000 14 H 2.151976 2.445248 1.101827 0.000000 15 H 2.152976 2.476249 3.408377 4.283538 0.000000 16 H 3.408361 4.283545 2.152949 2.476211 4.996226 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 -0.385035 -1.413799 0.512424 2 1 0 -0.090237 -1.047008 1.507514 3 6 0 1.455243 -0.692758 -0.252503 4 1 0 1.999562 -1.243868 0.528795 5 1 0 1.299050 -1.241917 -1.192282 6 6 0 1.456966 0.690072 -0.251591 7 1 0 2.001968 1.238707 0.530971 8 1 0 1.303011 1.240912 -1.190752 9 6 0 -0.382461 1.414622 0.512010 10 1 0 -0.088750 1.047795 1.507411 11 6 0 -1.255852 -0.697614 -0.286470 12 1 0 -1.844460 -1.221128 -1.056863 13 6 0 -1.254488 0.699787 -0.286759 14 1 0 -1.841979 1.224119 -1.057442 15 1 0 -0.274578 -2.497847 0.370466 16 1 0 -0.269820 2.498376 0.369514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768070 3.8579758 2.4540375 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 125.0033500574 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= 8.787824 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427514 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070894 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025952 Diff=-0.449D-01 RMSDP= 0.250D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037719 Diff= 0.118D-01 RMSDP= 0.137D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037607 Diff=-0.111D-03 RMSDP= 0.160D-03. It= 7 PL= 0.596D-04 DiagD=F ESCF= 3.037507 Diff=-0.101D-03 RMSDP= 0.450D-04. It= 8 PL= 0.335D-04 DiagD=F ESCF= 3.037533 Diff= 0.264D-04 RMSDP= 0.340D-04. 3-point extrapolation. It= 9 PL= 0.201D-04 DiagD=F ESCF= 3.037527 Diff=-0.572D-05 RMSDP= 0.657D-04. It= 10 PL= 0.657D-04 DiagD=F ESCF= 3.037522 Diff=-0.545D-05 RMSDP= 0.430D-04. It= 11 PL= 0.246D-04 DiagD=F ESCF= 3.037532 Diff= 0.995D-05 RMSDP= 0.324D-04. It= 12 PL= 0.155D-04 DiagD=F ESCF= 3.037527 Diff=-0.519D-05 RMSDP= 0.691D-04. 3-point extrapolation. It= 13 PL= 0.271D-05 DiagD=F ESCF= 3.037512 Diff=-0.149D-04 RMSDP= 0.768D-05. It= 14 PL= 0.197D-05 DiagD=F ESCF= 3.037521 Diff= 0.940D-05 RMSDP= 0.562D-05. It= 15 PL= 0.133D-05 DiagD=F ESCF= 3.037520 Diff=-0.122D-05 RMSDP= 0.121D-04. It= 16 PL= 0.701D-06 DiagD=F ESCF= 3.037519 Diff=-0.457D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.457D-06 DiagD=F ESCF= 3.037520 Diff= 0.258D-06 RMSDP= 0.100D-05. It= 18 PL= 0.426D-06 DiagD=F ESCF= 3.037520 Diff= 0.156D-07 RMSDP= 0.689D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037520 Diff=-0.241D-07 RMSDP= 0.522D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037520 Diff=-0.136D-08 RMSDP= 0.395D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.037520 Diff=-0.761D-09 RMSDP= 0.110D-05. It= 22 PL= 0.490D-06 DiagD=F ESCF= 3.037520 Diff=-0.283D-09 RMSDP= 0.450D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037520 Diff= 0.582D-09 RMSDP= 0.340D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.037520 Diff=-0.571D-09 RMSDP= 0.840D-06. It= 25 PL= 0.380D-07 DiagD=F ESCF= 3.037520 Diff=-0.211D-08 RMSDP= 0.537D-07. Energy= 0.111628977818 NIter= 26. Dipole moment= 0.214564 -0.000305 0.049800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022245 0.000027915 0.000013884 2 1 -0.000007839 -0.000000510 -0.000002640 3 6 -0.000038607 0.000066728 -0.000007858 4 1 0.000005794 0.000013006 0.000010495 5 1 -0.000000642 0.000007443 -0.000001181 6 6 -0.000019828 -0.000052539 -0.000011435 7 1 -0.000005354 -0.000017588 -0.000001363 8 1 0.000015534 -0.000005918 0.000000595 9 6 0.000014815 -0.000044340 0.000017102 10 1 -0.000007613 0.000003960 -0.000004428 11 6 0.000010423 0.000083972 -0.000001377 12 1 -0.000002996 0.000004594 -0.000004497 13 6 0.000021962 -0.000076484 -0.000009911 14 1 -0.000001518 -0.000005628 -0.000008431 15 1 -0.000005489 0.000003435 0.000003136 16 1 -0.000000887 -0.000008046 0.000007909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083972 RMS 0.000024286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109596 RMS 0.000017304 Search for a saddle point. Step number 51 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 41 42 43 44 45 46 47 48 49 50 51 Eigenvalues --- -0.09293 0.00100 0.01273 0.01513 0.01662 Eigenvalues --- 0.02133 0.02289 0.03076 0.04204 0.04322 Eigenvalues --- 0.04850 0.05648 0.06286 0.06638 0.07138 Eigenvalues --- 0.07339 0.08056 0.08325 0.08486 0.08951 Eigenvalues --- 0.09274 0.09885 0.10961 0.15734 0.15947 Eigenvalues --- 0.18849 0.20296 0.20469 0.32664 0.32713 Eigenvalues --- 0.33611 0.33625 0.33627 0.33637 0.33681 Eigenvalues --- 0.33712 0.33848 0.33858 0.37605 0.47231 Eigenvalues --- 0.60272 0.641751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00780 0.57625 -0.07337 -0.00431 -0.00946 R6 R7 R8 R9 R10 1 -0.00794 -0.12194 -0.00907 -0.00453 0.56172 R11 R12 R13 R14 R15 1 -0.00575 -0.05353 -0.00318 0.00839 0.09639 R16 A1 A2 A3 A4 1 0.00750 -0.12808 0.02278 0.02051 -0.02936 A5 A6 A7 A8 A9 1 -0.01074 0.02239 -0.06348 -0.12285 -0.01016 A10 A11 A12 A13 A14 1 0.00391 0.03712 0.04062 0.04646 0.02635 A15 A16 A17 A18 A19 1 -0.01832 -0.00069 -0.10998 -0.04556 -0.09744 A20 A21 A22 A23 A24 1 -0.02913 -0.03217 0.02809 0.01400 0.02024 A25 A26 A27 A28 A29 1 -0.00899 0.03087 -0.01836 0.02651 -0.00111 A30 D1 D2 D3 D4 1 -0.02127 -0.00578 -0.00430 -0.01651 -0.00806 D5 D6 D7 D8 D9 1 -0.00658 -0.01879 0.00197 0.00345 -0.00876 D10 D11 D12 D13 D14 1 -0.16804 -0.18909 -0.00239 -0.02344 0.02187 D15 D16 D17 D18 D19 1 0.00082 -0.11430 0.06964 0.01312 -0.04614 D20 D21 D22 D23 D24 1 0.13780 0.08128 -0.25555 -0.07161 -0.12813 D25 D26 D27 D28 D29 1 0.00850 -0.00013 -0.00079 0.00953 0.00091 D30 D31 D32 D33 D34 1 0.00025 0.01269 0.00406 0.00340 0.02871 D35 D36 D37 D38 D39 1 0.00394 0.15668 0.13191 -0.02224 -0.04701 D40 D41 D42 D43 1 0.00408 0.03049 -0.01757 0.00884 RFO step: Lambda0=1.227190412D-08 Lambda=-8.99612153D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060377 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 R2 4.00499 0.00002 0.00000 0.00014 0.00014 4.00513 R3 2.61129 0.00002 0.00000 0.00005 0.00005 2.61134 R4 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 R5 2.07907 0.00001 0.00000 0.00000 0.00000 2.07907 R6 2.07797 0.00001 0.00000 0.00000 0.00000 2.07798 R7 2.61317 0.00010 0.00000 0.00014 0.00014 2.61331 R8 2.07907 0.00001 0.00000 0.00001 0.00001 2.07908 R9 2.07797 0.00000 0.00000 0.00002 0.00002 2.07798 R10 4.00495 0.00003 0.00000 -0.00035 -0.00035 4.00460 R11 2.08012 0.00000 0.00000 0.00001 0.00001 2.08013 R12 2.61128 0.00003 0.00000 0.00009 0.00009 2.61137 R13 2.07656 0.00001 0.00000 0.00000 0.00000 2.07657 R14 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R15 2.64071 0.00011 0.00000 0.00008 0.00008 2.64078 R16 2.08215 0.00001 0.00000 0.00000 0.00000 2.08215 A1 1.55116 0.00000 0.00000 -0.00015 -0.00015 1.55100 A2 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A3 2.00269 0.00000 0.00000 -0.00001 -0.00001 2.00268 A4 1.73373 0.00000 0.00000 0.00010 0.00010 1.73383 A5 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A6 2.09434 0.00001 0.00000 0.00001 0.00001 2.09435 A7 1.57366 0.00000 0.00000 0.00016 0.00016 1.57383 A8 1.58601 0.00000 0.00000 -0.00031 -0.00031 1.58570 A9 1.91884 0.00000 0.00000 0.00007 0.00007 1.91892 A10 2.01200 0.00000 0.00000 0.00001 0.00001 2.01201 A11 2.09420 0.00001 0.00000 0.00003 0.00003 2.09424 A12 2.09457 0.00000 0.00000 -0.00001 -0.00001 2.09456 A13 2.09411 0.00001 0.00000 0.00011 0.00011 2.09422 A14 2.09463 0.00000 0.00000 -0.00012 -0.00012 2.09451 A15 1.91881 0.00001 0.00000 -0.00006 -0.00006 1.91875 A16 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A17 1.57398 -0.00001 0.00000 -0.00008 -0.00008 1.57389 A18 1.58575 -0.00001 0.00000 0.00027 0.00027 1.58602 A19 1.55110 -0.00001 0.00000 0.00014 0.00014 1.55124 A20 1.73411 -0.00001 0.00000 -0.00014 -0.00014 1.73398 A21 1.77367 0.00001 0.00000 0.00007 0.00007 1.77374 A22 2.11615 0.00000 0.00000 -0.00007 -0.00007 2.11608 A23 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A24 2.09431 0.00000 0.00000 0.00007 0.00007 2.09438 A25 2.08820 -0.00001 0.00000 -0.00003 -0.00003 2.08817 A26 2.11506 0.00000 0.00000 0.00002 0.00002 2.11508 A27 2.06634 0.00000 0.00000 0.00002 0.00002 2.06636 A28 2.11508 0.00000 0.00000 -0.00004 -0.00004 2.11504 A29 2.08821 -0.00001 0.00000 -0.00001 -0.00001 2.08820 A30 2.06633 0.00000 0.00000 0.00004 0.00004 2.06637 D1 0.91773 0.00000 0.00000 -0.00096 -0.00096 0.91677 D2 2.92983 0.00000 0.00000 -0.00095 -0.00095 2.92888 D3 -1.21493 0.00000 0.00000 -0.00108 -0.00108 -1.21600 D4 3.03836 0.00000 0.00000 -0.00097 -0.00097 3.03739 D5 -1.23272 0.00000 0.00000 -0.00097 -0.00097 -1.23368 D6 0.90571 -0.00001 0.00000 -0.00109 -0.00109 0.90462 D7 -1.09028 0.00001 0.00000 -0.00092 -0.00092 -1.09120 D8 0.92183 0.00000 0.00000 -0.00091 -0.00091 0.92092 D9 3.06025 0.00000 0.00000 -0.00104 -0.00104 3.05921 D10 -2.71648 -0.00001 0.00000 0.00009 0.00009 -2.71639 D11 0.60430 0.00000 0.00000 0.00003 0.00003 0.60433 D12 1.91938 0.00000 0.00000 0.00021 0.00021 1.91958 D13 -1.04303 0.00000 0.00000 0.00015 0.00015 -1.04288 D14 0.01128 0.00000 0.00000 0.00011 0.00011 0.01139 D15 -2.95113 0.00000 0.00000 0.00006 0.00006 -2.95107 D16 1.78443 0.00000 0.00000 0.00121 0.00121 1.78563 D17 -1.80199 0.00001 0.00000 0.00106 0.00106 -1.80093 D18 -0.00124 0.00000 0.00000 0.00130 0.00130 0.00006 D19 -0.00091 0.00001 0.00000 0.00094 0.00094 0.00002 D20 2.69585 0.00001 0.00000 0.00079 0.00079 2.69664 D21 -1.78658 0.00000 0.00000 0.00103 0.00103 -1.78555 D22 -2.69769 0.00000 0.00000 0.00086 0.00086 -2.69683 D23 -0.00092 0.00000 0.00000 0.00071 0.00071 -0.00021 D24 1.79983 0.00000 0.00000 0.00095 0.00095 1.80078 D25 1.21703 0.00000 0.00000 -0.00119 -0.00119 1.21584 D26 -0.90363 0.00000 0.00000 -0.00113 -0.00113 -0.90477 D27 -3.05819 0.00000 0.00000 -0.00118 -0.00118 -3.05938 D28 -0.91566 0.00000 0.00000 -0.00125 -0.00125 -0.91691 D29 -3.03631 0.00000 0.00000 -0.00120 -0.00120 -3.03751 D30 1.09231 -0.00001 0.00000 -0.00125 -0.00125 1.09106 D31 -2.92779 0.00000 0.00000 -0.00122 -0.00122 -2.92901 D32 1.23473 0.00000 0.00000 -0.00116 -0.00116 1.23357 D33 -0.91983 0.00000 0.00000 -0.00121 -0.00121 -0.92104 D34 1.04297 -0.00001 0.00000 0.00018 0.00018 1.04314 D35 -1.91953 0.00000 0.00000 0.00023 0.00023 -1.91930 D36 -0.60453 0.00000 0.00000 0.00010 0.00010 -0.60443 D37 2.71616 0.00001 0.00000 0.00016 0.00016 2.71631 D38 2.95102 0.00000 0.00000 0.00020 0.00020 2.95122 D39 -0.01148 0.00000 0.00000 0.00025 0.00025 -0.01123 D40 -0.00021 0.00000 0.00000 0.00019 0.00019 -0.00002 D41 2.96447 0.00000 0.00000 0.00013 0.00013 2.96460 D42 -2.96480 0.00000 0.00000 0.00014 0.00014 -2.96466 D43 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00004 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002188 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-3.884727D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344430 1.398108 0.585037 2 1 0 0.048754 0.964080 1.552424 3 6 0 -1.459648 0.662023 -0.248894 4 1 0 -2.033096 1.147118 0.555017 5 1 0 -1.309843 1.271003 -1.152144 6 6 0 -1.413628 -0.717761 -0.329508 7 1 0 -1.950497 -1.330067 0.410286 8 1 0 -1.227409 -1.206188 -1.296942 9 6 0 0.438379 -1.423996 0.420204 10 1 0 0.118471 -1.125944 1.430396 11 6 0 1.250095 0.759332 -0.240359 12 1 0 1.830990 1.346415 -0.969690 13 6 0 1.296520 -0.634961 -0.321820 14 1 0 1.912189 -1.093423 -1.112253 15 1 0 0.198894 2.484318 0.504515 16 1 0 0.364904 -2.500740 0.213454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100746 0.000000 3 C 2.119425 2.368810 0.000000 4 H 2.390926 2.315690 1.100197 0.000000 5 H 2.402202 3.042150 1.099618 1.858183 0.000000 6 C 2.898975 2.916987 1.382903 2.154970 2.154689 7 H 3.569337 3.250322 2.154965 2.482784 3.101160 8 H 3.576993 3.802307 2.154659 3.101118 2.482788 9 C 2.828474 2.671448 2.898564 3.568891 3.576532 10 H 2.671427 2.094743 2.916728 3.249974 3.801966 11 C 1.381862 2.167767 2.711503 3.400344 2.765220 12 H 2.151676 3.111849 3.437476 4.158799 3.147032 13 C 2.421205 2.761637 3.046957 3.876982 3.333956 14 H 3.397997 3.847884 3.898239 4.833744 3.996697 15 H 1.098871 1.852506 2.576654 2.602390 2.548125 16 H 3.916568 3.727971 3.680466 4.378805 4.346916 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 H 1.099622 1.858179 0.000000 9 C 2.119142 2.390742 2.402266 0.000000 10 H 2.368797 2.315798 3.042401 1.100756 0.000000 11 C 3.047157 3.877205 3.334316 2.421187 2.761568 12 H 3.898487 4.833998 3.997085 3.397992 3.847817 13 C 2.711423 3.400334 2.765390 1.381876 2.167746 14 H 3.437276 4.158662 3.147047 2.151702 3.111840 15 H 3.680914 4.379303 4.347347 3.916552 3.727963 16 H 2.576237 2.601980 2.548062 1.098873 1.852496 11 12 13 14 15 11 C 0.000000 12 H 1.101830 0.000000 13 C 1.397442 2.152033 0.000000 14 H 2.152038 2.445348 1.101826 0.000000 15 H 2.153006 2.476255 3.408447 4.283636 0.000000 16 H 3.408457 4.283672 2.153034 2.476314 4.996306 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 -0.385635 -1.413841 0.512192 2 1 0 -0.090809 -1.047419 1.507407 3 6 0 1.455171 -0.693214 -0.252065 4 1 0 1.999177 -1.243876 0.529767 5 1 0 1.299206 -1.242967 -1.191536 6 6 0 1.456962 0.689688 -0.252046 7 1 0 2.002417 1.238906 0.529799 8 1 0 1.302612 1.239819 -1.191567 9 6 0 -0.381794 1.414630 0.512281 10 1 0 -0.088105 1.047323 1.507517 11 6 0 -1.256109 -0.697113 -0.286631 12 1 0 -1.844874 -1.220254 -1.057157 13 6 0 -1.254219 0.700327 -0.286610 14 1 0 -1.841528 1.225091 -1.057137 15 1 0 -0.275540 -2.497892 0.369963 16 1 0 -0.268813 2.498409 0.370225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766063 3.8580742 2.4540320 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 125.0024083744 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= 8.788351 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427507 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070861 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025937 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037708 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037601 Diff=-0.107D-03 RMSDP= 0.155D-03. It= 7 PL= 0.590D-04 DiagD=F ESCF= 3.037506 Diff=-0.953D-04 RMSDP= 0.433D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.037531 Diff= 0.253D-04 RMSDP= 0.328D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037526 Diff=-0.530D-05 RMSDP= 0.628D-04. It= 10 PL= 0.644D-04 DiagD=F ESCF= 3.037520 Diff=-0.517D-05 RMSDP= 0.415D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037530 Diff= 0.941D-05 RMSDP= 0.313D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037525 Diff=-0.484D-05 RMSDP= 0.662D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037511 Diff=-0.137D-04 RMSDP= 0.755D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037520 Diff= 0.860D-05 RMSDP= 0.552D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037519 Diff=-0.115D-05 RMSDP= 0.118D-04. It= 16 PL= 0.679D-06 DiagD=F ESCF= 3.037518 Diff=-0.437D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.451D-06 DiagD=F ESCF= 3.037519 Diff= 0.246D-06 RMSDP= 0.994D-06. It= 18 PL= 0.421D-06 DiagD=F ESCF= 3.037519 Diff= 0.151D-07 RMSDP= 0.685D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.037519 Diff=-0.234D-07 RMSDP= 0.519D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037519 Diff=-0.132D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.120D-06 DiagD=F ESCF= 3.037519 Diff=-0.768D-09 RMSDP= 0.122D-05. It= 22 PL= 0.548D-06 DiagD=F ESCF= 3.037519 Diff=-0.222D-09 RMSDP= 0.439D-06. It= 23 PL= 0.129D-06 DiagD=F ESCF= 3.037519 Diff= 0.472D-09 RMSDP= 0.331D-06. It= 24 PL= 0.962D-07 DiagD=F ESCF= 3.037519 Diff=-0.537D-09 RMSDP= 0.950D-06. It= 25 PL= 0.416D-07 DiagD=F ESCF= 3.037519 Diff=-0.260D-08 RMSDP= 0.232D-07. Energy= 0.111628938484 NIter= 26. Dipole moment= 0.214589 -0.000243 0.049792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011713 0.000000864 -0.000001894 2 1 -0.000001776 -0.000000573 0.000000363 3 6 -0.000013020 0.000019755 -0.000005444 4 1 0.000001364 0.000004973 0.000003481 5 1 -0.000002448 0.000002361 -0.000001450 6 6 -0.000008595 -0.000004498 -0.000004773 7 1 -0.000002498 -0.000004490 0.000001701 8 1 0.000006270 -0.000005665 0.000001580 9 6 0.000017226 -0.000010271 -0.000000822 10 1 -0.000004206 0.000000150 -0.000002830 11 6 0.000000843 0.000031910 0.000007103 12 1 -0.000002204 0.000000412 -0.000004815 13 6 -0.000000431 -0.000031956 0.000008511 14 1 -0.000000883 -0.000001191 -0.000003762 15 1 -0.000003396 0.000000443 0.000002216 16 1 0.000002043 -0.000002224 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031956 RMS 0.000008744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034534 RMS 0.000005407 Search for a saddle point. Step number 52 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 41 42 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.09765 0.00167 0.01069 0.01571 0.01813 Eigenvalues --- 0.02089 0.02415 0.02960 0.04180 0.04313 Eigenvalues --- 0.04838 0.05628 0.06266 0.06642 0.07135 Eigenvalues --- 0.07326 0.08050 0.08295 0.08474 0.08964 Eigenvalues --- 0.09276 0.09871 0.10946 0.15723 0.15958 Eigenvalues --- 0.18627 0.20291 0.20480 0.32664 0.32711 Eigenvalues --- 0.33616 0.33625 0.33627 0.33640 0.33680 Eigenvalues --- 0.33714 0.33850 0.33867 0.38119 0.47564 Eigenvalues --- 0.60901 0.657201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00794 0.57773 -0.08431 -0.00516 -0.00797 R6 R7 R8 R9 R10 1 -0.00655 -0.10764 -0.00729 -0.00264 0.57234 R11 R12 R13 R14 R15 1 -0.00737 -0.06644 -0.00414 0.00835 0.10239 R16 A1 A2 A3 A4 1 0.00723 -0.12207 0.01805 0.02007 -0.02792 A5 A6 A7 A8 A9 1 -0.02074 0.02826 -0.07895 -0.10876 -0.01558 A10 A11 A12 A13 A14 1 0.00586 0.03903 0.03984 0.04390 0.02907 A15 A16 A17 A18 A19 1 -0.01351 0.00090 -0.09822 -0.06630 -0.09356 A20 A21 A22 A23 A24 1 -0.03549 -0.02811 0.02876 0.01736 0.01600 A25 A26 A27 A28 A29 1 -0.01077 0.03530 -0.01934 0.03217 -0.00405 A30 D1 D2 D3 D4 1 -0.02011 -0.01175 -0.00843 -0.01663 -0.01764 D5 D6 D7 D8 D9 1 -0.01432 -0.02252 -0.00413 -0.00081 -0.00901 D10 D11 D12 D13 D14 1 -0.14769 -0.17953 0.01093 -0.02091 0.04416 D15 D16 D17 D18 D19 1 0.01232 -0.09886 0.08987 0.01183 -0.00859 D20 D21 D22 D23 D24 1 0.18015 0.10211 -0.22641 -0.03767 -0.11571 D25 D26 D27 D28 D29 1 0.01430 0.00478 0.00957 0.01193 0.00241 D30 D31 D32 D33 D34 1 0.00720 0.01353 0.00401 0.00881 0.03044 D35 D36 D37 D38 D39 1 -0.01981 0.15760 0.10735 -0.02142 -0.07168 D40 D41 D42 D43 1 -0.00476 0.04640 -0.03697 0.01419 RFO step: Lambda0=2.738283211D-09 Lambda=-1.05540205D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 0.00000 0.00000 0.00001 0.00001 2.08011 R2 4.00513 0.00001 0.00000 -0.00027 -0.00027 4.00486 R3 2.61134 0.00000 0.00000 0.00001 0.00001 2.61135 R4 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R5 2.07907 0.00000 0.00000 0.00002 0.00002 2.07909 R6 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R7 2.61331 0.00003 0.00000 0.00010 0.00010 2.61341 R8 2.07908 0.00000 0.00000 0.00002 0.00002 2.07909 R9 2.07798 0.00000 0.00000 0.00000 0.00000 2.07799 R10 4.00460 0.00001 0.00000 0.00011 0.00011 4.00471 R11 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R12 2.61137 0.00000 0.00000 -0.00001 -0.00001 2.61136 R13 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R14 2.08216 0.00000 0.00000 0.00001 0.00001 2.08216 R15 2.64078 0.00003 0.00000 0.00003 0.00003 2.64081 R16 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 A1 1.55100 0.00000 0.00000 0.00010 0.00010 1.55111 A2 2.11615 0.00000 0.00000 -0.00003 -0.00003 2.11612 A3 2.00268 0.00000 0.00000 -0.00001 -0.00001 2.00267 A4 1.73383 0.00000 0.00000 0.00006 0.00006 1.73389 A5 1.77392 0.00000 0.00000 -0.00005 -0.00005 1.77387 A6 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09435 A7 1.57383 0.00000 0.00000 0.00001 0.00001 1.57384 A8 1.58570 0.00000 0.00000 0.00010 0.00010 1.58580 A9 1.91892 -0.00001 0.00000 -0.00003 -0.00003 1.91889 A10 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01198 A11 2.09424 0.00000 0.00000 -0.00001 -0.00001 2.09422 A12 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A13 2.09422 0.00000 0.00000 -0.00002 -0.00002 2.09420 A14 2.09451 0.00000 0.00000 0.00005 0.00005 2.09456 A15 1.91875 0.00001 0.00000 0.00005 0.00005 1.91880 A16 2.01199 0.00000 0.00000 -0.00001 -0.00001 2.01198 A17 1.57389 0.00000 0.00000 -0.00001 -0.00001 1.57389 A18 1.58602 -0.00001 0.00000 -0.00010 -0.00010 1.58592 A19 1.55124 0.00000 0.00000 -0.00005 -0.00005 1.55119 A20 1.73398 0.00000 0.00000 -0.00001 -0.00001 1.73396 A21 1.77374 0.00000 0.00000 0.00002 0.00002 1.77376 A22 2.11608 0.00000 0.00000 0.00001 0.00001 2.11609 A23 2.00265 0.00000 0.00000 0.00001 0.00001 2.00266 A24 2.09438 0.00000 0.00000 -0.00001 -0.00001 2.09437 A25 2.08817 0.00000 0.00000 -0.00001 -0.00001 2.08816 A26 2.11508 0.00000 0.00000 0.00001 0.00001 2.11509 A27 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A28 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A29 2.08820 0.00000 0.00000 -0.00003 -0.00003 2.08817 A30 2.06637 0.00000 0.00000 -0.00001 -0.00001 2.06636 D1 0.91677 0.00000 0.00000 0.00003 0.00003 0.91680 D2 2.92888 0.00000 0.00000 0.00000 0.00000 2.92889 D3 -1.21600 0.00000 0.00000 0.00004 0.00004 -1.21596 D4 3.03739 0.00000 0.00000 0.00002 0.00002 3.03742 D5 -1.23368 0.00000 0.00000 0.00000 0.00000 -1.23368 D6 0.90462 0.00000 0.00000 0.00004 0.00004 0.90466 D7 -1.09120 0.00000 0.00000 0.00002 0.00002 -1.09118 D8 0.92092 0.00000 0.00000 0.00000 0.00000 0.92091 D9 3.05921 0.00000 0.00000 0.00004 0.00004 3.05925 D10 -2.71639 0.00000 0.00000 0.00005 0.00005 -2.71634 D11 0.60433 0.00000 0.00000 0.00011 0.00011 0.60444 D12 1.91958 0.00000 0.00000 -0.00011 -0.00011 1.91948 D13 -1.04288 0.00000 0.00000 -0.00005 -0.00005 -1.04293 D14 0.01139 0.00000 0.00000 -0.00008 -0.00008 0.01132 D15 -2.95107 0.00000 0.00000 -0.00002 -0.00002 -2.95109 D16 1.78563 0.00000 0.00000 -0.00007 -0.00007 1.78556 D17 -1.80093 0.00000 0.00000 -0.00002 -0.00002 -1.80095 D18 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D19 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D20 2.69664 0.00000 0.00000 -0.00001 -0.00001 2.69663 D21 -1.78555 0.00000 0.00000 -0.00007 -0.00007 -1.78563 D22 -2.69683 0.00000 0.00000 0.00004 0.00004 -2.69679 D23 -0.00021 0.00000 0.00000 0.00009 0.00009 -0.00012 D24 1.80078 0.00000 0.00000 0.00003 0.00003 1.80081 D25 1.21584 0.00000 0.00000 0.00014 0.00014 1.21597 D26 -0.90477 0.00000 0.00000 0.00013 0.00013 -0.90463 D27 -3.05938 0.00000 0.00000 0.00014 0.00014 -3.05924 D28 -0.91691 0.00000 0.00000 0.00015 0.00015 -0.91676 D29 -3.03751 0.00000 0.00000 0.00015 0.00015 -3.03736 D30 1.09106 0.00000 0.00000 0.00016 0.00016 1.09121 D31 -2.92901 0.00000 0.00000 0.00016 0.00016 -2.92885 D32 1.23357 0.00000 0.00000 0.00016 0.00016 1.23373 D33 -0.92104 0.00000 0.00000 0.00017 0.00017 -0.92087 D34 1.04314 0.00000 0.00000 -0.00014 -0.00014 1.04301 D35 -1.91930 0.00000 0.00000 -0.00008 -0.00008 -1.91938 D36 -0.60443 0.00000 0.00000 -0.00007 -0.00007 -0.60450 D37 2.71631 0.00000 0.00000 -0.00002 -0.00002 2.71630 D38 2.95122 0.00000 0.00000 -0.00012 -0.00012 2.95109 D39 -0.01123 0.00000 0.00000 -0.00007 -0.00007 -0.01130 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 2.96460 0.00000 0.00000 -0.00004 -0.00004 2.96456 D42 -2.96466 0.00000 0.00000 0.00008 0.00008 -2.96459 D43 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-3.907864D-09 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) 2.1194 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1002 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3829 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R10 R(6,9) 2.1191 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3819 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3974 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.866 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.2464 -DE/DX = 0.0 ! ! A3 A(2,1,15) 114.7452 -DE/DX = 0.0 ! ! A4 A(3,1,11) 99.3412 -DE/DX = 0.0 ! ! A5 A(3,1,15) 101.6384 -DE/DX = 0.0 ! ! A6 A(11,1,15) 119.9976 -DE/DX = 0.0 ! ! A7 A(1,3,4) 90.1736 -DE/DX = 0.0 ! ! A8 A(1,3,5) 90.8538 -DE/DX = 0.0 ! ! A9 A(1,3,6) 109.9458 -DE/DX = 0.0 ! ! A10 A(4,3,5) 115.2796 -DE/DX = 0.0 ! ! A11 A(4,3,6) 119.9909 -DE/DX = 0.0 ! ! A12 A(5,3,6) 120.0096 -DE/DX = 0.0 ! ! A13 A(3,6,7) 119.99 -DE/DX = 0.0 ! ! A14 A(3,6,8) 120.0064 -DE/DX = 0.0 ! ! A15 A(3,6,9) 109.9362 -DE/DX = 0.0 ! ! A16 A(7,6,8) 115.2785 -DE/DX = 0.0 ! ! A17 A(7,6,9) 90.1775 -DE/DX = 0.0 ! ! A18 A(8,6,9) 90.8723 -DE/DX = 0.0 ! ! A19 A(6,9,10) 88.8795 -DE/DX = 0.0 ! ! A20 A(6,9,13) 99.3495 -DE/DX = 0.0 ! ! A21 A(6,9,16) 101.6279 -DE/DX = 0.0 ! ! A22 A(10,9,13) 121.2424 -DE/DX = 0.0 ! ! A23 A(10,9,16) 114.7433 -DE/DX = 0.0 ! ! A24 A(13,9,16) 119.9989 -DE/DX = 0.0 ! ! A25 A(1,11,12) 119.6435 -DE/DX = 0.0 ! ! A26 A(1,11,13) 121.1853 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.3935 -DE/DX = 0.0 ! ! A28 A(9,13,11) 121.1828 -DE/DX = 0.0 ! ! A29 A(9,13,14) 119.645 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.3943 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 52.5271 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 167.8126 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -69.6719 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 174.0297 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -70.6847 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 51.8307 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -62.5209 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 52.7646 -DE/DX = 0.0 ! ! D9 D(15,1,3,6) 175.2801 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -155.6375 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 34.6256 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) 109.984 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -59.7528 -DE/DX = 0.0 ! ! D14 D(15,1,11,12) 0.6528 -DE/DX = 0.0 ! ! D15 D(15,1,11,13) -169.0841 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 102.3092 -DE/DX = 0.0 ! ! D17 D(1,3,6,8) -103.1858 -DE/DX = 0.0 ! ! D18 D(1,3,6,9) 0.0033 -DE/DX = 0.0 ! ! D19 D(4,3,6,7) 0.0013 -DE/DX = 0.0 ! ! D20 D(4,3,6,8) 154.5064 -DE/DX = 0.0 ! ! D21 D(4,3,6,9) -102.3046 -DE/DX = 0.0 ! ! D22 D(5,3,6,7) -154.517 -DE/DX = 0.0 ! ! D23 D(5,3,6,8) -0.012 -DE/DX = 0.0 ! ! D24 D(5,3,6,9) 103.1771 -DE/DX = 0.0 ! ! D25 D(3,6,9,10) 69.6624 -DE/DX = 0.0 ! ! D26 D(3,6,9,13) -51.8393 -DE/DX = 0.0 ! ! D27 D(3,6,9,16) -175.2894 -DE/DX = 0.0 ! ! D28 D(7,6,9,10) -52.5351 -DE/DX = 0.0 ! ! D29 D(7,6,9,13) -174.0368 -DE/DX = 0.0 ! ! D30 D(7,6,9,16) 62.5131 -DE/DX = 0.0 ! ! D31 D(8,6,9,10) -167.8198 -DE/DX = 0.0 ! ! D32 D(8,6,9,13) 70.6785 -DE/DX = 0.0 ! ! D33 D(8,6,9,16) -52.7717 -DE/DX = 0.0 ! ! D34 D(6,9,13,11) 59.7676 -DE/DX = 0.0 ! ! D35 D(6,9,13,14) -109.9679 -DE/DX = 0.0 ! ! D36 D(10,9,13,11) -34.6312 -DE/DX = 0.0 ! ! D37 D(10,9,13,14) 155.6333 -DE/DX = 0.0 ! ! D38 D(16,9,13,11) 169.0922 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) -0.6433 -DE/DX = 0.0 ! ! D40 D(1,11,13,9) -0.0012 -DE/DX = 0.0 ! ! D41 D(1,11,13,14) 169.8592 -DE/DX = 0.0 ! ! D42 D(12,11,13,9) -169.8628 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) -0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344430 1.398108 0.585037 2 1 0 0.048754 0.964080 1.552424 3 6 0 -1.459648 0.662023 -0.248894 4 1 0 -2.033096 1.147118 0.555017 5 1 0 -1.309843 1.271003 -1.152144 6 6 0 -1.413628 -0.717761 -0.329508 7 1 0 -1.950497 -1.330067 0.410286 8 1 0 -1.227409 -1.206188 -1.296942 9 6 0 0.438379 -1.423996 0.420204 10 1 0 0.118471 -1.125944 1.430396 11 6 0 1.250095 0.759332 -0.240359 12 1 0 1.830990 1.346415 -0.969690 13 6 0 1.296520 -0.634961 -0.321820 14 1 0 1.912189 -1.093423 -1.112253 15 1 0 0.198894 2.484318 0.504515 16 1 0 0.364904 -2.500740 0.213454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100746 0.000000 3 C 2.119425 2.368810 0.000000 4 H 2.390926 2.315690 1.100197 0.000000 5 H 2.402202 3.042150 1.099618 1.858183 0.000000 6 C 2.898975 2.916987 1.382903 2.154970 2.154689 7 H 3.569337 3.250322 2.154965 2.482784 3.101160 8 H 3.576993 3.802307 2.154659 3.101118 2.482788 9 C 2.828474 2.671448 2.898564 3.568891 3.576532 10 H 2.671427 2.094743 2.916728 3.249974 3.801966 11 C 1.381862 2.167767 2.711503 3.400344 2.765220 12 H 2.151676 3.111849 3.437476 4.158799 3.147032 13 C 2.421205 2.761637 3.046957 3.876982 3.333956 14 H 3.397997 3.847884 3.898239 4.833744 3.996697 15 H 1.098871 1.852506 2.576654 2.602390 2.548125 16 H 3.916568 3.727971 3.680466 4.378805 4.346916 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 H 1.099622 1.858179 0.000000 9 C 2.119142 2.390742 2.402266 0.000000 10 H 2.368797 2.315798 3.042401 1.100756 0.000000 11 C 3.047157 3.877205 3.334316 2.421187 2.761568 12 H 3.898487 4.833998 3.997085 3.397992 3.847817 13 C 2.711423 3.400334 2.765390 1.381876 2.167746 14 H 3.437276 4.158662 3.147047 2.151702 3.111840 15 H 3.680914 4.379303 4.347347 3.916552 3.727963 16 H 2.576237 2.601980 2.548062 1.098873 1.852496 11 12 13 14 15 11 C 0.000000 12 H 1.101830 0.000000 13 C 1.397442 2.152033 0.000000 14 H 2.152038 2.445348 1.101826 0.000000 15 H 2.153006 2.476255 3.408447 4.283636 0.000000 16 H 3.408457 4.283672 2.153034 2.476314 4.996306 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 -0.385635 -1.413841 0.512192 2 1 0 -0.090809 -1.047419 1.507407 3 6 0 1.455171 -0.693214 -0.252065 4 1 0 1.999177 -1.243876 0.529767 5 1 0 1.299206 -1.242967 -1.191536 6 6 0 1.456962 0.689688 -0.252046 7 1 0 2.002417 1.238906 0.529799 8 1 0 1.302612 1.239819 -1.191567 9 6 0 -0.381794 1.414630 0.512281 10 1 0 -0.088105 1.047323 1.507517 11 6 0 -1.256109 -0.697113 -0.286631 12 1 0 -1.844874 -1.220254 -1.057157 13 6 0 -1.254219 0.700327 -0.286610 14 1 0 -1.841528 1.225091 -1.057137 15 1 0 -0.275540 -2.497892 0.369963 16 1 0 -0.268813 2.498409 0.370225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766063 3.8580742 2.4540320 ********************************************************************** 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 -- -1.36485 -1.17077 -1.10547 -0.89143 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32502 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169156 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890064 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212167 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895386 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892001 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212134 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.895386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892007 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169107 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890075 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165073 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878547 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165115 0.000000 0.000000 0.000000 14 H 0.000000 0.878541 0.000000 0.000000 15 H 0.000000 0.000000 0.897618 0.000000 16 H 0.000000 0.000000 0.000000 0.897623 Mulliken atomic charges: 1 1 C -0.169156 2 H 0.109936 3 C -0.212167 4 H 0.104614 5 H 0.107999 6 C -0.212134 7 H 0.104614 8 H 0.107993 9 C -0.169107 10 H 0.109925 11 C -0.165073 12 H 0.121453 13 C -0.165115 14 H 0.121459 15 H 0.102382 16 H 0.102377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043162 2 H 0.000000 3 C 0.000446 4 H 0.000000 5 H 0.000000 6 C 0.000473 7 H 0.000000 8 H 0.000000 9 C 0.043195 10 H 0.000000 11 C -0.043620 12 H 0.000000 13 C -0.043656 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|18-Mar-2011|0||# opt=(ts,modred undant,noeigen) freq am1 geom=connectivity||envcrappo1||0,1|C,0.344430 0888,1.3981075542,0.5850369122|H,0.0487537143,0.9640798771,1.552423564 5|C,-1.4596483628,0.662023055,-0.2488942216|H,-2.0330956429,1.14711763 84,0.5550174874|H,-1.3098430244,1.2710028639,-1.1521443695|C,-1.413627 6467,-0.7177607147,-0.3295077063|H,-1.9504973748,-1.3300672626,0.41028 59768|H,-1.2274093906,-1.2061884961,-1.2969421317|C,0.4383786451,-1.42 3996233,0.4202041755|H,0.118470532,-1.1259436802,1.4303959034|C,1.2500 950393,0.7593316775,-0.2403589057|H,1.8309902879,1.3464150112,-0.96969 00845|C,1.296519716,-0.6349612186,-0.3218197112|H,1.9121888844,-1.0934 22612,-1.1122531259|H,0.1988943476,2.4843175093,0.5045148801|H,0.36490 38268,-2.5007401895,0.2134539666||Version=IA32W-G03RevE.01|State=1-A|H F=0.1116289|RMSD=0.000e+000|RMSF=8.744e-006|Thermal=0.|Dipole=-0.21513 56,-0.009918,0.0463267|PG=C01 [X(C6H10)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 15:15:35 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; ---------- envcrappo1 ---------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\mc1508\Desktop\envcrappo1.chk Charge = 0 Multiplicity = 1 C,0,0.3444300888,1.3981075542,0.5850369122 H,0,0.0487537143,0.9640798771,1.5524235645 C,0,-1.4596483628,0.662023055,-0.2488942216 H,0,-2.0330956429,1.1471176384,0.5550174874 H,0,-1.3098430244,1.2710028639,-1.1521443695 C,0,-1.4136276467,-0.7177607147,-0.3295077063 H,0,-1.9504973748,-1.3300672626,0.4102859768 H,0,-1.2274093906,-1.2061884961,-1.2969421317 C,0,0.4383786451,-1.423996233,0.4202041755 H,0,0.118470532,-1.1259436802,1.4303959034 C,0,1.2500950393,0.7593316775,-0.2403589057 H,0,1.8309902879,1.3464150112,-0.9696900845 C,0,1.296519716,-0.6349612186,-0.3218197112 H,0,1.9121888844,-1.093422612,-1.1122531259 H,0,0.1988943476,2.4843175093,0.5045148801 H,0,0.3649038268,-2.5007401895,0.2134539666 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) 2.1194 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1002 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.3829 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.1191 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3819 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3974 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 88.866 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.2464 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 114.7452 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 99.3412 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 101.6384 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 119.9976 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 90.1736 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 90.8538 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 109.9458 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 115.2796 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 119.9909 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 120.0096 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 119.99 calculate D2E/DX2 analytically ! ! A14 A(3,6,8) 120.0064 calculate D2E/DX2 analytically ! ! A15 A(3,6,9) 109.9362 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 115.2785 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 90.1775 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 90.8723 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 88.8795 calculate D2E/DX2 analytically ! ! A20 A(6,9,13) 99.3495 calculate D2E/DX2 analytically ! ! A21 A(6,9,16) 101.6279 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 121.2424 calculate D2E/DX2 analytically ! ! A23 A(10,9,16) 114.7433 calculate D2E/DX2 analytically ! ! A24 A(13,9,16) 119.9989 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 119.6435 calculate D2E/DX2 analytically ! ! A26 A(1,11,13) 121.1853 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 118.3935 calculate D2E/DX2 analytically ! ! A28 A(9,13,11) 121.1828 calculate D2E/DX2 analytically ! ! A29 A(9,13,14) 119.645 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 118.3943 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 52.5271 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 167.8126 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -69.6719 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,4) 174.0297 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,5) -70.6847 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,6) 51.8307 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -62.5209 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 52.7646 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,6) 175.2801 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -155.6375 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 34.6256 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,12) 109.984 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,13) -59.7528 calculate D2E/DX2 analytically ! ! D14 D(15,1,11,12) 0.6528 calculate D2E/DX2 analytically ! ! D15 D(15,1,11,13) -169.0841 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) 102.3092 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,8) -103.1858 calculate D2E/DX2 analytically ! ! D18 D(1,3,6,9) 0.0033 calculate D2E/DX2 analytically ! ! D19 D(4,3,6,7) 0.0013 calculate D2E/DX2 analytically ! ! D20 D(4,3,6,8) 154.5064 calculate D2E/DX2 analytically ! ! D21 D(4,3,6,9) -102.3046 calculate D2E/DX2 analytically ! ! D22 D(5,3,6,7) -154.517 calculate D2E/DX2 analytically ! ! D23 D(5,3,6,8) -0.012 calculate D2E/DX2 analytically ! ! D24 D(5,3,6,9) 103.1771 calculate D2E/DX2 analytically ! ! D25 D(3,6,9,10) 69.6624 calculate D2E/DX2 analytically ! ! D26 D(3,6,9,13) -51.8393 calculate D2E/DX2 analytically ! ! D27 D(3,6,9,16) -175.2894 calculate D2E/DX2 analytically ! ! D28 D(7,6,9,10) -52.5351 calculate D2E/DX2 analytically ! ! D29 D(7,6,9,13) -174.0368 calculate D2E/DX2 analytically ! ! D30 D(7,6,9,16) 62.5131 calculate D2E/DX2 analytically ! ! D31 D(8,6,9,10) -167.8198 calculate D2E/DX2 analytically ! ! D32 D(8,6,9,13) 70.6785 calculate D2E/DX2 analytically ! ! D33 D(8,6,9,16) -52.7717 calculate D2E/DX2 analytically ! ! D34 D(6,9,13,11) 59.7676 calculate D2E/DX2 analytically ! ! D35 D(6,9,13,14) -109.9679 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,11) -34.6312 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,14) 155.6333 calculate D2E/DX2 analytically ! ! D38 D(16,9,13,11) 169.0922 calculate D2E/DX2 analytically ! ! D39 D(16,9,13,14) -0.6433 calculate D2E/DX2 analytically ! ! D40 D(1,11,13,9) -0.0012 calculate D2E/DX2 analytically ! ! D41 D(1,11,13,14) 169.8592 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,9) -169.8628 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) -0.0024 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 0.344430 1.398108 0.585037 2 1 0 0.048754 0.964080 1.552424 3 6 0 -1.459648 0.662023 -0.248894 4 1 0 -2.033096 1.147118 0.555017 5 1 0 -1.309843 1.271003 -1.152144 6 6 0 -1.413628 -0.717761 -0.329508 7 1 0 -1.950497 -1.330067 0.410286 8 1 0 -1.227409 -1.206188 -1.296942 9 6 0 0.438379 -1.423996 0.420204 10 1 0 0.118471 -1.125944 1.430396 11 6 0 1.250095 0.759332 -0.240359 12 1 0 1.830990 1.346415 -0.969690 13 6 0 1.296520 -0.634961 -0.321820 14 1 0 1.912189 -1.093423 -1.112253 15 1 0 0.198894 2.484318 0.504515 16 1 0 0.364904 -2.500740 0.213454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100746 0.000000 3 C 2.119425 2.368810 0.000000 4 H 2.390926 2.315690 1.100197 0.000000 5 H 2.402202 3.042150 1.099618 1.858183 0.000000 6 C 2.898975 2.916987 1.382903 2.154970 2.154689 7 H 3.569337 3.250322 2.154965 2.482784 3.101160 8 H 3.576993 3.802307 2.154659 3.101118 2.482788 9 C 2.828474 2.671448 2.898564 3.568891 3.576532 10 H 2.671427 2.094743 2.916728 3.249974 3.801966 11 C 1.381862 2.167767 2.711503 3.400344 2.765220 12 H 2.151676 3.111849 3.437476 4.158799 3.147032 13 C 2.421205 2.761637 3.046957 3.876982 3.333956 14 H 3.397997 3.847884 3.898239 4.833744 3.996697 15 H 1.098871 1.852506 2.576654 2.602390 2.548125 16 H 3.916568 3.727971 3.680466 4.378805 4.346916 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 H 1.099622 1.858179 0.000000 9 C 2.119142 2.390742 2.402266 0.000000 10 H 2.368797 2.315798 3.042401 1.100756 0.000000 11 C 3.047157 3.877205 3.334316 2.421187 2.761568 12 H 3.898487 4.833998 3.997085 3.397992 3.847817 13 C 2.711423 3.400334 2.765390 1.381876 2.167746 14 H 3.437276 4.158662 3.147047 2.151702 3.111840 15 H 3.680914 4.379303 4.347347 3.916552 3.727963 16 H 2.576237 2.601980 2.548062 1.098873 1.852496 11 12 13 14 15 11 C 0.000000 12 H 1.101830 0.000000 13 C 1.397442 2.152033 0.000000 14 H 2.152038 2.445348 1.101826 0.000000 15 H 2.153006 2.476255 3.408447 4.283636 0.000000 16 H 3.408457 4.283672 2.153034 2.476314 4.996306 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 -0.385635 -1.413841 0.512192 2 1 0 -0.090809 -1.047419 1.507407 3 6 0 1.455171 -0.693214 -0.252065 4 1 0 1.999177 -1.243876 0.529767 5 1 0 1.299206 -1.242967 -1.191536 6 6 0 1.456962 0.689688 -0.252046 7 1 0 2.002417 1.238906 0.529799 8 1 0 1.302612 1.239819 -1.191567 9 6 0 -0.381794 1.414630 0.512281 10 1 0 -0.088105 1.047323 1.507517 11 6 0 -1.256109 -0.697113 -0.286631 12 1 0 -1.844874 -1.220254 -1.057157 13 6 0 -1.254219 0.700327 -0.286610 14 1 0 -1.841528 1.225091 -1.057137 15 1 0 -0.275540 -2.497892 0.369963 16 1 0 -0.268813 2.498409 0.370225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766063 3.8580742 2.4540320 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 125.0024083744 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\mc1508\Desktop\envcrappo1.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= 8.788195 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427502 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= 3.025940 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037710 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037602 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037506 Diff=-0.963D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037531 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037526 Diff=-0.538D-05 RMSDP= 0.633D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037521 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037530 Diff= 0.951D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037525 Diff=-0.490D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037511 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037520 Diff= 0.874D-05 RMSDP= 0.554D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037519 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.691D-06 DiagD=F ESCF= 3.037518 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.447D-06 DiagD=F ESCF= 3.037519 Diff= 0.249D-06 RMSDP= 0.994D-06. It= 18 PL= 0.419D-06 DiagD=F ESCF= 3.037519 Diff= 0.152D-07 RMSDP= 0.685D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037519 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037519 Diff=-0.132D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037519 Diff=-0.768D-09 RMSDP= 0.114D-05. It= 22 PL= 0.499D-06 DiagD=F ESCF= 3.037519 Diff=-0.251D-09 RMSDP= 0.443D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037519 Diff= 0.522D-09 RMSDP= 0.335D-06. It= 24 PL= 0.102D-06 DiagD=F ESCF= 3.037519 Diff=-0.544D-09 RMSDP= 0.886D-06. It= 25 PL= 0.378D-07 DiagD=F ESCF= 3.037519 Diff=-0.231D-08 RMSDP= 0.394D-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= 15 J= 8 Difference= 6.3922213231D-05 Max difference between analytic and numerical forces: I= 17 Difference= 9.1375616789D-05 Energy= 0.111628938484 NIter= 26. Dipole moment= 0.214589 -0.000243 0.049792 ********************************************************************** 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 -- -1.36485 -1.17077 -1.10547 -0.89143 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32502 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169156 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890064 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212167 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895386 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892001 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212134 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.895386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892007 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169107 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890075 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165073 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878547 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165115 0.000000 0.000000 0.000000 14 H 0.000000 0.878541 0.000000 0.000000 15 H 0.000000 0.000000 0.897618 0.000000 16 H 0.000000 0.000000 0.000000 0.897623 Mulliken atomic charges: 1 1 C -0.169156 2 H 0.109936 3 C -0.212167 4 H 0.104614 5 H 0.107999 6 C -0.212134 7 H 0.104614 8 H 0.107993 9 C -0.169107 10 H 0.109925 11 C -0.165073 12 H 0.121453 13 C -0.165115 14 H 0.121459 15 H 0.102382 16 H 0.102377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043162 2 H 0.000000 3 C 0.000446 4 H 0.000000 5 H 0.000000 6 C 0.000473 7 H 0.000000 8 H 0.000000 9 C 0.043195 10 H 0.000000 11 C -0.043620 12 H 0.000000 13 C -0.043656 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032906 2 H 0.044931 3 C -0.129089 4 H 0.064625 5 H 0.052445 6 C -0.129088 7 H 0.064635 8 H 0.052444 9 C -0.032778 10 H 0.044913 11 C -0.168833 12 H 0.101534 13 C -0.168980 14 H 0.101549 15 H 0.067319 16 H 0.067320 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079345 2 H 0.000000 3 C -0.012019 4 H 0.000000 5 H 0.000000 6 C -0.012009 7 H 0.000000 8 H 0.000000 9 C 0.079454 10 H 0.000000 11 C -0.067299 12 H 0.000000 13 C -0.067430 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00004 Full mass-weighted force constant matrix: Low frequencies --- -955.5702 -7.7324 -6.3528 -3.1461 0.0728 0.0979 Low frequencies --- 0.5251 146.7662 246.7328 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3307629 1.4119188 1.2384122 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 -- -955.5702 146.7660 246.7328 Red. masses -- 6.2240 1.9521 4.8561 Frc consts -- 3.3485 0.0248 0.1742 IR Inten -- 5.6225 0.2704 0.3429 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 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.02 0.23 -0.03 4 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 5 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 6 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 7 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 8 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 9 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 10 1 -0.27 0.08 0.16 0.10 -0.12 0.02 0.07 -0.14 -0.02 11 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 12 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 13 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 14 1 -0.12 0.05 0.13 -0.02 0.09 0.11 0.22 -0.03 -0.09 15 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 16 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.2266 389.6186 421.9312 Red. masses -- 2.8219 2.8254 2.0636 Frc consts -- 0.1232 0.2527 0.2164 IR Inten -- 0.4632 0.0434 2.4984 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 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 4 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 5 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 6 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 7 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 8 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 9 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 10 1 -0.12 -0.12 0.14 -0.02 -0.47 -0.02 -0.28 -0.02 0.12 11 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 12 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 13 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 14 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 -0.01 -0.35 15 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 16 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 7 8 9 A A A Frequencies -- 505.9549 629.6041 685.2352 Red. masses -- 3.5561 2.0823 1.0990 Frc consts -- 0.5364 0.4863 0.3040 IR Inten -- 0.8557 0.5513 1.2965 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 6 -0.26 0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 4 1 -0.24 0.03 0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 5 1 -0.24 0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 6 6 0.26 0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 7 1 0.24 0.03 -0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 8 1 0.24 0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 9 6 -0.13 0.00 0.08 0.02 0.07 0.07 0.00 0.00 0.01 10 1 -0.02 -0.18 -0.02 0.09 0.48 0.19 -0.01 -0.03 0.01 11 6 -0.07 -0.02 0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 12 1 -0.25 -0.06 0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 13 6 0.07 -0.02 -0.09 0.11 -0.11 0.12 0.01 0.00 0.02 14 1 0.25 -0.07 -0.25 0.24 -0.03 0.06 0.03 0.00 0.00 15 1 0.15 0.01 -0.24 0.13 0.05 0.31 0.00 0.00 0.05 16 1 -0.15 0.01 0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.2656 816.7594 876.0188 Red. masses -- 1.1441 1.2530 1.0229 Frc consts -- 0.3585 0.4925 0.4625 IR Inten -- 20.3181 0.3711 0.3640 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 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 4 1 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 5 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 6 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 7 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 8 1 0.01 0.01 0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 9 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 10 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 11 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 12 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 13 6 0.05 0.00 -0.04 -0.07 0.02 0.03 -0.01 0.00 0.00 14 1 -0.31 0.03 0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 15 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 16 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1249 923.0253 938.3120 Red. masses -- 1.2167 1.1505 1.0718 Frc consts -- 0.6017 0.5775 0.5560 IR Inten -- 2.5071 28.9914 0.9513 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 0.06 0.00 -0.02 3 6 -0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 0.05 4 1 -0.28 -0.05 0.13 0.09 -0.01 -0.05 0.42 0.03 -0.22 5 1 -0.27 0.00 0.09 0.09 0.04 -0.03 -0.49 -0.04 0.14 6 6 -0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 -0.05 7 1 -0.28 0.05 0.13 0.08 0.01 -0.05 -0.42 0.03 0.22 8 1 -0.27 0.00 0.09 0.09 -0.04 -0.03 0.49 -0.04 -0.14 9 6 0.03 -0.01 -0.05 0.02 -0.01 -0.03 0.00 0.00 0.01 10 1 0.34 -0.20 -0.20 0.24 -0.01 -0.09 -0.06 0.00 0.02 11 6 0.01 -0.03 0.02 -0.05 0.01 0.05 -0.01 0.00 -0.01 12 1 0.08 0.02 -0.07 0.38 0.05 -0.32 -0.01 0.02 -0.03 13 6 0.01 0.03 0.02 -0.05 -0.01 0.05 0.01 0.00 0.01 14 1 0.08 -0.02 -0.07 0.38 -0.05 -0.32 0.01 0.02 0.03 15 1 0.31 0.05 -0.02 -0.38 -0.05 0.13 0.01 0.01 -0.03 16 1 0.31 -0.05 -0.02 -0.38 0.05 0.13 -0.01 0.01 0.03 16 17 18 A A A Frequencies -- 984.0245 992.5507 1046.2682 Red. masses -- 1.4586 1.2840 1.0832 Frc consts -- 0.8321 0.7453 0.6986 IR Inten -- 4.6505 2.4607 1.3704 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 0.10 -0.15 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 4 1 -0.01 -0.02 0.00 -0.12 -0.03 0.05 -0.32 -0.06 0.17 5 1 -0.04 0.00 0.00 -0.07 -0.01 0.03 -0.26 -0.12 0.11 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 7 1 0.01 -0.02 0.00 -0.12 0.03 0.05 0.32 -0.07 -0.17 8 1 0.04 0.00 0.00 -0.07 0.01 0.03 0.26 -0.12 -0.11 9 6 0.02 -0.01 -0.02 -0.01 -0.09 0.04 0.03 0.00 -0.01 10 1 0.17 -0.02 -0.07 0.29 0.29 0.06 -0.36 0.10 0.15 11 6 0.11 0.02 -0.08 0.03 0.03 -0.02 0.01 0.00 0.00 12 1 -0.49 -0.04 0.42 -0.02 -0.13 0.12 0.04 -0.02 -0.01 13 6 -0.11 0.02 0.08 0.03 -0.03 -0.02 -0.01 0.00 0.00 14 1 0.49 -0.05 -0.42 -0.02 0.13 0.12 -0.04 -0.02 0.01 15 1 0.15 0.02 -0.06 -0.26 0.11 -0.42 0.27 0.06 -0.16 16 1 -0.15 0.02 0.06 -0.27 -0.11 -0.42 -0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.5099 1100.5470 1101.0446 Red. masses -- 1.5746 1.2077 1.3590 Frc consts -- 1.0992 0.8619 0.9707 IR Inten -- 0.1027 35.0666 0.2424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.05 -0.06 -0.02 0.05 0.05 0.06 -0.02 2 1 0.37 -0.22 0.02 0.35 0.06 -0.11 -0.21 -0.18 0.14 3 6 -0.04 -0.01 0.01 -0.05 -0.01 0.02 0.07 0.01 -0.02 4 1 0.12 0.04 -0.06 0.33 0.10 -0.16 -0.25 -0.09 0.12 5 1 0.20 0.01 -0.04 0.37 0.11 -0.12 -0.28 -0.03 0.07 6 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 -0.08 0.02 0.03 7 1 -0.12 0.04 0.06 0.29 -0.08 -0.14 0.30 -0.11 -0.14 8 1 -0.19 0.01 0.04 0.33 -0.10 -0.11 0.33 -0.05 -0.08 9 6 0.04 0.09 -0.05 -0.06 0.01 0.04 -0.06 0.06 0.03 10 1 -0.37 -0.22 -0.02 0.32 -0.04 -0.09 0.27 -0.19 -0.15 11 6 -0.02 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 12 1 -0.01 -0.21 0.02 -0.01 -0.04 0.00 0.00 -0.14 0.04 13 6 0.01 -0.06 0.08 0.00 0.01 -0.03 0.02 -0.04 0.02 14 1 0.01 -0.21 -0.02 -0.01 0.06 0.01 0.00 -0.13 -0.04 15 1 -0.21 0.11 -0.36 0.29 0.04 -0.12 -0.36 0.01 -0.02 16 1 0.21 0.11 0.36 0.24 -0.04 -0.12 0.40 0.00 0.00 22 23 24 A A A Frequencies -- 1170.4183 1208.2115 1267.8631 Red. masses -- 1.4783 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0807 0.2403 0.4084 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 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 4 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 5 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 6 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.12 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 8 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 9 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 10 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 12 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 13 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 14 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 15 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 16 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.6059 1370.7887 1393.0572 Red. masses -- 1.1951 1.2501 1.1028 Frc consts -- 1.2902 1.3840 1.2609 IR Inten -- 0.0217 0.4066 0.7628 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 0.39 -0.09 3 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 4 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.18 0.13 5 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.17 -0.10 6 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 7 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.18 -0.13 8 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.17 0.10 9 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 10 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.39 0.09 11 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 12 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.12 -0.03 13 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 14 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.12 0.03 15 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.21 0.03 -0.40 16 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.21 0.02 0.40 28 29 30 A A A Frequencies -- 1395.4424 1484.1238 1540.7845 Red. masses -- 1.1155 1.8384 3.8030 Frc consts -- 1.2798 2.3858 5.3194 IR Inten -- 0.2631 0.9763 3.6641 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 0.04 -0.01 2 1 0.08 -0.19 0.04 -0.02 0.42 -0.07 -0.19 -0.02 0.08 3 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 4 1 0.03 0.35 0.26 -0.05 0.04 0.10 0.08 -0.11 -0.33 5 1 -0.16 0.37 -0.21 -0.08 0.04 -0.04 0.28 -0.12 0.18 6 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 7 1 -0.03 0.35 -0.26 -0.05 -0.04 0.10 0.08 0.11 -0.33 8 1 0.16 0.37 0.21 -0.08 -0.04 -0.04 0.28 0.12 0.18 9 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 10 1 -0.08 -0.19 -0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 11 6 -0.01 0.02 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 12 1 0.02 -0.07 0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 13 6 0.01 0.02 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 14 1 -0.02 -0.07 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 15 1 0.11 -0.01 0.19 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 16 1 -0.11 -0.01 -0.19 -0.20 0.03 -0.43 -0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.6463 1720.5951 3144.4871 Red. masses -- 6.6540 8.8715 1.0978 Frc consts -- 11.1924 15.4741 6.3958 IR Inten -- 3.8795 0.0624 0.0028 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 6 -0.01 -0.01 0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 4 1 0.05 0.02 -0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 5 1 0.01 0.01 -0.01 0.03 -0.03 0.18 0.06 0.24 0.38 6 6 0.01 -0.01 -0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 7 1 -0.05 0.03 0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.35 8 1 -0.01 0.01 0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 9 6 0.20 0.19 0.20 0.09 0.15 0.12 0.00 0.01 -0.01 10 1 0.06 -0.21 0.09 0.12 -0.18 -0.01 0.05 -0.06 0.16 11 6 0.23 -0.21 0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 12 1 -0.05 0.36 0.01 0.07 0.00 -0.01 0.05 0.04 0.06 13 6 -0.23 -0.21 -0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 14 1 0.05 0.36 -0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 15 1 0.04 0.16 0.16 0.08 -0.10 0.03 0.01 -0.08 -0.01 16 1 -0.04 0.16 -0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 34 35 36 A A A Frequencies -- 3149.1726 3150.5899 3174.0292 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3904 6.3817 6.5796 IR Inten -- 3.0489 0.8348 7.6474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.16 0.18 0.52 0.14 0.16 0.46 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 4 1 -0.03 0.03 -0.04 0.08 -0.08 0.11 -0.28 0.30 -0.40 5 1 0.00 -0.02 -0.03 0.02 0.07 0.12 -0.05 -0.22 -0.33 6 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 7 1 -0.02 -0.03 -0.03 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 8 1 0.00 0.01 -0.02 -0.02 0.07 -0.12 -0.05 0.22 -0.33 9 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 10 1 0.16 -0.18 0.53 -0.13 0.15 -0.45 0.00 0.00 -0.02 11 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 12 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.25 0.04 0.03 0.05 13 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 14 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.03 -0.03 0.04 15 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 16 1 -0.04 -0.31 0.02 0.04 0.27 -0.02 0.01 0.05 -0.01 37 38 39 A A A Frequencies -- 3174.4272 3183.2419 3187.1236 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4431 6.4830 6.2886 IR Inten -- 12.2519 42.1885 18.3027 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 -0.08 -0.26 0.07 0.07 0.22 0.02 0.02 0.06 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 4 1 0.00 0.01 -0.01 0.05 -0.05 0.07 -0.19 0.18 -0.29 5 1 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 7 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 8 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 9 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 10 1 0.08 -0.08 0.26 0.07 -0.07 0.22 0.02 -0.02 0.06 11 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 12 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 13 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 14 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 15 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 16 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.9632 3198.0249 3198.5699 Red. masses -- 1.0515 1.0550 1.0507 Frc consts -- 6.3282 6.3570 6.3335 IR Inten -- 1.3845 4.4260 41.5653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 2 1 0.07 0.10 0.24 -0.08 -0.12 -0.29 0.07 0.09 0.23 3 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 4 1 -0.15 0.15 -0.23 -0.04 0.04 -0.05 0.18 -0.17 0.26 5 1 0.06 0.17 0.31 0.01 0.02 0.05 -0.06 -0.19 -0.33 6 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 7 1 0.15 0.15 0.22 -0.04 -0.04 -0.06 -0.18 -0.17 -0.26 8 1 -0.05 0.17 -0.31 0.01 -0.03 0.06 0.06 -0.19 0.33 9 6 0.01 0.03 0.02 0.01 0.04 0.02 0.01 0.02 0.01 10 1 -0.07 0.10 -0.24 -0.08 0.13 -0.29 -0.06 0.09 -0.22 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 0.02 0.02 0.02 0.03 0.02 0.02 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 -0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 15 1 0.05 -0.44 -0.06 -0.06 0.60 0.09 0.04 -0.40 -0.06 16 1 -0.05 -0.44 0.06 -0.07 -0.61 0.09 -0.04 -0.38 0.06 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 412.36088 467.78292 735.41877 X 0.99964 0.00057 0.02692 Y -0.00057 1.00000 -0.00004 Z -0.02692 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37661 3.85807 2.45403 1 imaginary frequencies ignored. Zero-point vibrational energy 371803.5 (Joules/Mol) 88.86316 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.16 354.99 391.67 560.57 607.06 (Kelvin) 727.96 905.86 985.90 1049.25 1175.13 1260.39 1318.10 1328.03 1350.02 1415.79 1428.06 1505.34 1566.12 1583.44 1584.16 1683.97 1738.34 1824.17 1947.53 1972.26 2004.30 2007.73 2135.32 2216.84 2431.02 2475.55 4524.21 4530.95 4532.99 4566.71 4567.29 4579.97 4585.55 4598.27 4601.24 4602.02 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.890 76.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.928 10.997 Vibration 1 0.617 1.906 2.714 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.423 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210283D-51 -51.677195 -118.991139 Total V=0 0.288324D+14 13.459880 30.992520 Vib (Bot) 0.533621D-64 -64.272767 -147.993516 Vib (Bot) 1 0.138286D+01 0.140777 0.324151 Vib (Bot) 2 0.792242D+00 -0.101142 -0.232888 Vib (Bot) 3 0.709120D+00 -0.149280 -0.343730 Vib (Bot) 4 0.460913D+00 -0.336381 -0.774547 Vib (Bot) 5 0.415542D+00 -0.381386 -0.878173 Vib (Bot) 6 0.323117D+00 -0.490641 -1.129742 Vib (V=0) 0.731658D+01 0.864308 1.990143 Vib (V=0) 1 0.197047D+01 0.294571 0.678274 Vib (V=0) 2 0.143683D+01 0.157405 0.362438 Vib (V=0) 3 0.136767D+01 0.135981 0.313109 Vib (V=0) 4 0.118003D+01 0.071893 0.165540 Vib (V=0) 5 0.115013D+01 0.060749 0.139879 Vib (V=0) 6 0.109532D+01 0.039541 0.091045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129775 11.811743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011547 0.000000858 -0.000001893 2 1 -0.000001758 -0.000000569 0.000000379 3 6 -0.000012922 0.000019886 -0.000005394 4 1 0.000001352 0.000004970 0.000003474 5 1 -0.000002462 0.000002359 -0.000001456 6 6 -0.000008487 -0.000004621 -0.000004738 7 1 -0.000002517 -0.000004490 0.000001696 8 1 0.000006256 -0.000005664 0.000001572 9 6 0.000017078 -0.000010278 -0.000000812 10 1 -0.000004187 0.000000145 -0.000002827 11 6 0.000000921 0.000031780 0.000007048 12 1 -0.000002202 0.000000413 -0.000004808 13 6 -0.000000392 -0.000031823 0.000008463 14 1 -0.000000876 -0.000001191 -0.000003759 15 1 -0.000003393 0.000000446 0.000002216 16 1 0.000002043 -0.000002222 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031823 RMS 0.000008712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034444 RMS 0.000005400 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 --- -0.09577 0.00173 0.01116 0.01184 0.01222 Eigenvalues --- 0.01773 0.02021 0.02444 0.02948 0.03089 Eigenvalues --- 0.03322 0.03445 0.03589 0.04542 0.04688 Eigenvalues --- 0.04857 0.05281 0.05368 0.05524 0.06490 Eigenvalues --- 0.06676 0.06757 0.08098 0.10014 0.11563 Eigenvalues --- 0.11658 0.13405 0.15901 0.34581 0.34605 Eigenvalues --- 0.34656 0.34679 0.35453 0.36045 0.36504 Eigenvalues --- 0.36922 0.37150 0.37436 0.46871 0.60920 Eigenvalues --- 0.61212 0.727231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00776 0.57777 -0.13018 -0.00111 -0.00572 R6 R7 R8 R9 R10 1 -0.00421 -0.15629 -0.00573 -0.00422 0.57803 R11 R12 R13 R14 R15 1 -0.00777 -0.13021 -0.00112 0.00253 0.13456 R16 A1 A2 A3 A4 1 0.00253 -0.10209 0.03043 0.00049 -0.02988 A5 A6 A7 A8 A9 1 -0.02552 0.03039 -0.07951 -0.08149 -0.01095 A10 A11 A12 A13 A14 1 -0.01449 0.05063 0.03387 0.05064 0.03388 A15 A16 A17 A18 A19 1 -0.01108 -0.01445 -0.07948 -0.08145 -0.10211 A20 A21 A22 A23 A24 1 -0.02990 -0.02559 0.03048 0.00049 0.03041 A25 A26 A27 A28 A29 1 0.01086 0.03474 -0.04310 0.03474 0.01088 A30 D1 D2 D3 D4 1 -0.04312 -0.00948 -0.02624 -0.02781 0.00068 D5 D6 D7 D8 D9 1 -0.01609 -0.01766 0.01419 -0.00258 -0.00415 D10 D11 D12 D13 D14 1 -0.14067 -0.15259 -0.00721 -0.01913 0.03234 D15 D16 D17 D18 D19 1 0.02042 -0.08215 0.09305 0.00000 -0.00004 D20 D21 D22 D23 D24 1 0.17517 0.08211 -0.17519 0.00002 -0.09304 D25 D26 D27 D28 D29 1 0.02781 0.01765 0.00414 0.00946 -0.00069 D30 D31 D32 D33 D34 1 -0.01420 0.02624 0.01608 0.00257 0.01912 D35 D36 D37 D38 D39 1 0.00720 0.15260 0.14069 -0.02051 -0.03243 D40 D41 D42 D43 1 -0.00002 0.01702 -0.01707 -0.00002 Angle between quadratic step and forces= 74.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009583 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 0.00000 0.00000 0.00001 0.00001 2.08012 R2 4.00513 0.00001 0.00000 -0.00037 -0.00037 4.00476 R3 2.61134 0.00000 0.00000 0.00003 0.00003 2.61137 R4 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R5 2.07907 0.00000 0.00000 0.00002 0.00002 2.07909 R6 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R7 2.61331 0.00003 0.00000 0.00006 0.00006 2.61337 R8 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R9 2.07798 0.00000 0.00000 0.00000 0.00000 2.07799 R10 4.00460 0.00001 0.00000 0.00017 0.00017 4.00476 R11 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R12 2.61137 0.00000 0.00000 0.00000 0.00000 2.61137 R13 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R14 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R15 2.64078 0.00003 0.00000 0.00003 0.00003 2.64081 R16 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 A1 1.55100 0.00000 0.00000 0.00013 0.00013 1.55114 A2 2.11615 0.00000 0.00000 -0.00005 -0.00005 2.11610 A3 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A4 1.73383 0.00000 0.00000 0.00009 0.00009 1.73392 A5 1.77392 0.00000 0.00000 -0.00008 -0.00008 1.77385 A6 2.09435 0.00000 0.00000 0.00002 0.00002 2.09437 A7 1.57383 0.00000 0.00000 0.00007 0.00007 1.57389 A8 1.58570 0.00000 0.00000 0.00017 0.00017 1.58587 A9 1.91892 -0.00001 0.00000 -0.00008 -0.00008 1.91884 A10 2.01201 0.00000 0.00000 -0.00003 -0.00003 2.01197 A11 2.09424 0.00000 0.00000 -0.00001 -0.00001 2.09422 A12 2.09456 0.00000 0.00000 -0.00002 -0.00002 2.09454 A13 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A14 2.09451 0.00000 0.00000 0.00003 0.00003 2.09454 A15 1.91875 0.00001 0.00000 0.00009 0.00009 1.91884 A16 2.01199 0.00000 0.00000 -0.00001 -0.00001 2.01197 A17 1.57389 0.00000 0.00000 0.00000 0.00000 1.57389 A18 1.58602 -0.00001 0.00000 -0.00015 -0.00015 1.58587 A19 1.55124 0.00000 0.00000 -0.00010 -0.00010 1.55114 A20 1.73398 0.00000 0.00000 -0.00006 -0.00006 1.73392 A21 1.77374 0.00000 0.00000 0.00011 0.00011 1.77385 A22 2.11608 0.00000 0.00000 0.00002 0.00002 2.11610 A23 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A24 2.09438 0.00000 0.00000 0.00000 0.00000 2.09437 A25 2.08817 0.00000 0.00000 0.00001 0.00001 2.08819 A26 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11506 A27 2.06636 0.00000 0.00000 0.00000 0.00000 2.06635 A28 2.11504 0.00000 0.00000 0.00002 0.00002 2.11506 A29 2.08820 0.00000 0.00000 -0.00001 -0.00001 2.08819 A30 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 D1 0.91677 0.00000 0.00000 0.00008 0.00008 0.91685 D2 2.92888 0.00000 0.00000 0.00005 0.00005 2.92893 D3 -1.21600 0.00000 0.00000 0.00008 0.00008 -1.21592 D4 3.03739 0.00000 0.00000 0.00006 0.00006 3.03745 D5 -1.23368 0.00000 0.00000 0.00003 0.00003 -1.23365 D6 0.90462 0.00000 0.00000 0.00006 0.00006 0.90468 D7 -1.09120 0.00000 0.00000 0.00009 0.00009 -1.09111 D8 0.92092 0.00000 0.00000 0.00006 0.00006 0.92098 D9 3.05921 0.00000 0.00000 0.00009 0.00009 3.05931 D10 -2.71639 0.00000 0.00000 -0.00001 -0.00001 -2.71639 D11 0.60433 0.00000 0.00000 0.00009 0.00009 0.60442 D12 1.91958 0.00000 0.00000 -0.00021 -0.00021 1.91937 D13 -1.04288 0.00000 0.00000 -0.00011 -0.00011 -1.04299 D14 0.01139 0.00000 0.00000 -0.00018 -0.00018 0.01121 D15 -2.95107 0.00000 0.00000 -0.00009 -0.00009 -2.95116 D16 1.78563 0.00000 0.00000 0.00000 0.00000 1.78563 D17 -1.80093 0.00000 0.00000 0.00005 0.00005 -1.80088 D18 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 2.69664 0.00000 0.00000 0.00003 0.00003 2.69667 D21 -1.78555 0.00000 0.00000 -0.00008 -0.00008 -1.78563 D22 -2.69683 0.00000 0.00000 0.00016 0.00016 -2.69667 D23 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D24 1.80078 0.00000 0.00000 0.00010 0.00010 1.80088 D25 1.21584 0.00000 0.00000 0.00009 0.00009 1.21592 D26 -0.90477 0.00000 0.00000 0.00008 0.00008 -0.90468 D27 -3.05938 0.00000 0.00000 0.00007 0.00007 -3.05931 D28 -0.91691 0.00000 0.00000 0.00006 0.00006 -0.91685 D29 -3.03751 0.00000 0.00000 0.00006 0.00006 -3.03745 D30 1.09106 0.00000 0.00000 0.00005 0.00005 1.09111 D31 -2.92901 0.00000 0.00000 0.00008 0.00008 -2.92893 D32 1.23357 0.00000 0.00000 0.00008 0.00008 1.23365 D33 -0.92104 0.00000 0.00000 0.00006 0.00006 -0.92098 D34 1.04314 0.00000 0.00000 -0.00015 -0.00015 1.04299 D35 -1.91930 0.00000 0.00000 -0.00007 -0.00007 -1.91937 D36 -0.60443 0.00000 0.00000 0.00001 0.00001 -0.60442 D37 2.71631 0.00000 0.00000 0.00008 0.00008 2.71639 D38 2.95122 0.00000 0.00000 -0.00006 -0.00006 2.95116 D39 -0.01123 0.00000 0.00000 0.00002 0.00002 -0.01121 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 2.96460 0.00000 0.00000 -0.00005 -0.00005 2.96455 D42 -2.96466 0.00000 0.00000 0.00012 0.00012 -2.96455 D43 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-5.376029D-09 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) 2.1194 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1002 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3829 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R10 R(6,9) 2.1191 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3819 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3974 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.866 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.2464 -DE/DX = 0.0 ! ! A3 A(2,1,15) 114.7452 -DE/DX = 0.0 ! ! A4 A(3,1,11) 99.3412 -DE/DX = 0.0 ! ! A5 A(3,1,15) 101.6384 -DE/DX = 0.0 ! ! A6 A(11,1,15) 119.9976 -DE/DX = 0.0 ! ! A7 A(1,3,4) 90.1736 -DE/DX = 0.0 ! ! A8 A(1,3,5) 90.8538 -DE/DX = 0.0 ! ! A9 A(1,3,6) 109.9458 -DE/DX = 0.0 ! ! A10 A(4,3,5) 115.2796 -DE/DX = 0.0 ! ! A11 A(4,3,6) 119.9909 -DE/DX = 0.0 ! ! A12 A(5,3,6) 120.0096 -DE/DX = 0.0 ! ! A13 A(3,6,7) 119.99 -DE/DX = 0.0 ! ! A14 A(3,6,8) 120.0064 -DE/DX = 0.0 ! ! A15 A(3,6,9) 109.9362 -DE/DX = 0.0 ! ! A16 A(7,6,8) 115.2785 -DE/DX = 0.0 ! ! A17 A(7,6,9) 90.1775 -DE/DX = 0.0 ! ! A18 A(8,6,9) 90.8723 -DE/DX = 0.0 ! ! A19 A(6,9,10) 88.8795 -DE/DX = 0.0 ! ! A20 A(6,9,13) 99.3495 -DE/DX = 0.0 ! ! A21 A(6,9,16) 101.6279 -DE/DX = 0.0 ! ! A22 A(10,9,13) 121.2424 -DE/DX = 0.0 ! ! A23 A(10,9,16) 114.7433 -DE/DX = 0.0 ! ! A24 A(13,9,16) 119.9989 -DE/DX = 0.0 ! ! A25 A(1,11,12) 119.6435 -DE/DX = 0.0 ! ! A26 A(1,11,13) 121.1853 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.3935 -DE/DX = 0.0 ! ! A28 A(9,13,11) 121.1828 -DE/DX = 0.0 ! ! A29 A(9,13,14) 119.645 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.3943 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 52.5271 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 167.8126 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -69.6719 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 174.0297 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -70.6847 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 51.8307 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -62.5209 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 52.7646 -DE/DX = 0.0 ! ! D9 D(15,1,3,6) 175.2801 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -155.6375 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 34.6256 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) 109.984 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -59.7528 -DE/DX = 0.0 ! ! D14 D(15,1,11,12) 0.6528 -DE/DX = 0.0 ! ! D15 D(15,1,11,13) -169.0841 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 102.3092 -DE/DX = 0.0 ! ! D17 D(1,3,6,8) -103.1858 -DE/DX = 0.0 ! ! D18 D(1,3,6,9) 0.0033 -DE/DX = 0.0 ! ! D19 D(4,3,6,7) 0.0013 -DE/DX = 0.0 ! ! D20 D(4,3,6,8) 154.5064 -DE/DX = 0.0 ! ! D21 D(4,3,6,9) -102.3046 -DE/DX = 0.0 ! ! D22 D(5,3,6,7) -154.517 -DE/DX = 0.0 ! ! D23 D(5,3,6,8) -0.012 -DE/DX = 0.0 ! ! D24 D(5,3,6,9) 103.1771 -DE/DX = 0.0 ! ! D25 D(3,6,9,10) 69.6624 -DE/DX = 0.0 ! ! D26 D(3,6,9,13) -51.8393 -DE/DX = 0.0 ! ! D27 D(3,6,9,16) -175.2894 -DE/DX = 0.0 ! ! D28 D(7,6,9,10) -52.5351 -DE/DX = 0.0 ! ! D29 D(7,6,9,13) -174.0368 -DE/DX = 0.0 ! ! D30 D(7,6,9,16) 62.5131 -DE/DX = 0.0 ! ! D31 D(8,6,9,10) -167.8198 -DE/DX = 0.0 ! ! D32 D(8,6,9,13) 70.6785 -DE/DX = 0.0 ! ! D33 D(8,6,9,16) -52.7717 -DE/DX = 0.0 ! ! D34 D(6,9,13,11) 59.7676 -DE/DX = 0.0 ! ! D35 D(6,9,13,14) -109.9679 -DE/DX = 0.0 ! ! D36 D(10,9,13,11) -34.6312 -DE/DX = 0.0 ! ! D37 D(10,9,13,14) 155.6333 -DE/DX = 0.0 ! ! D38 D(16,9,13,11) 169.0922 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) -0.6433 -DE/DX = 0.0 ! ! D40 D(1,11,13,9) -0.0012 -DE/DX = 0.0 ! ! D41 D(1,11,13,14) 169.8592 -DE/DX = 0.0 ! ! D42 D(12,11,13,9) -169.8628 -DE/DX = 0.0 ! ! 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003182,-0.00000846,0.00000088,0.00000119,0.00000376,0.00000339,-0.0000 0045,-0.00000222,-0.00000204,0.00000222,-0.00000084|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 15:15:39 2011.