Entering Link 1 = C:\G03W\l1.exe PID= 2448. 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 24-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAA_TS1_FREEZECOORDAM1 .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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.29359 -0.69713 -0.29064 C -1.29336 0.69725 -0.29103 H -1.82869 -1.20634 -1.07094 H -1.82812 1.20595 -1.0719 C -0.42829 -1.41222 0.49462 C 1.52923 -0.68831 -0.23086 H -0.35752 -2.47821 0.38183 H 2.03786 -1.22182 0.54992 H 1.42272 -1.22251 -1.15278 C -0.42775 1.41279 0.49396 C 1.52977 0.6876 -0.22984 H -0.35684 2.47874 0.38047 H 1.42386 1.22336 -1.15088 H 2.03861 1.21958 0.55187 H -0.12421 1.04453 1.45252 H -0.1238 -1.0431 1.45256 The following ModRedundant input section has been read: B 10 11 D B 5 6 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 estimate D2E/DX2 ! ! R2 R(1,3) 1.0745 estimate D2E/DX2 ! ! R3 R(1,5) 1.3699 estimate D2E/DX2 ! ! R4 R(1,6) 2.8235 estimate D2E/DX2 ! ! R5 R(2,4) 1.0745 estimate D2E/DX2 ! ! R6 R(2,10) 1.3702 estimate D2E/DX2 ! ! R7 R(2,11) 2.8238 estimate D2E/DX2 ! ! R8 R(5,6) 2.2096 calc D2E/DXDY, step= 0.0026 ! ! R9 R(5,7) 1.0743 estimate D2E/DX2 ! ! R10 R(5,8) 2.4741 estimate D2E/DX2 ! ! R11 R(5,9) 2.4852 estimate D2E/DX2 ! ! R12 R(5,16) 1.0708 estimate D2E/DX2 ! ! R13 R(6,7) 2.6719 estimate D2E/DX2 ! ! R14 R(6,8) 1.0738 estimate D2E/DX2 ! ! R15 R(6,9) 1.0708 estimate D2E/DX2 ! ! R16 R(6,11) 1.3759 estimate D2E/DX2 ! ! R17 R(6,16) 2.3859 estimate D2E/DX2 ! ! R18 R(10,11) 2.2095 calc D2E/DXDY, step= 0.0026 ! ! R19 R(10,12) 1.0743 estimate D2E/DX2 ! ! R20 R(10,13) 2.4839 estimate D2E/DX2 ! ! R21 R(10,14) 2.4746 estimate D2E/DX2 ! ! R22 R(10,15) 1.0708 estimate D2E/DX2 ! ! R23 R(11,12) 2.6721 estimate D2E/DX2 ! ! R24 R(11,13) 1.0708 estimate D2E/DX2 ! ! R25 R(11,14) 1.0738 estimate D2E/DX2 ! ! R26 R(11,15) 2.3861 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2807 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.4695 estimate D2E/DX2 ! ! A3 A(3,1,5) 118.9116 estimate D2E/DX2 ! ! A4 A(1,2,4) 118.2654 estimate D2E/DX2 ! ! A5 A(1,2,10) 121.4767 estimate D2E/DX2 ! ! A6 A(4,2,10) 118.9162 estimate D2E/DX2 ! ! A7 A(1,5,7) 119.9596 estimate D2E/DX2 ! ! A8 A(1,5,16) 120.8283 estimate D2E/DX2 ! ! A9 A(7,5,16) 114.6613 estimate D2E/DX2 ! ! A10 A(8,6,9) 115.1687 estimate D2E/DX2 ! ! A11 A(8,6,11) 119.745 estimate D2E/DX2 ! ! A12 A(9,6,11) 119.9698 estimate D2E/DX2 ! ! A13 A(2,10,12) 119.9546 estimate D2E/DX2 ! ! A14 A(2,10,15) 120.8198 estimate D2E/DX2 ! ! A15 A(12,10,15) 114.6512 estimate D2E/DX2 ! ! A16 A(6,11,13) 119.9785 estimate D2E/DX2 ! ! A17 A(6,11,14) 119.7463 estimate D2E/DX2 ! ! A18 A(13,11,14) 115.1614 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0189 estimate D2E/DX2 ! ! D2 D(3,1,2,10) -166.6472 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 166.6261 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -0.0022 estimate D2E/DX2 ! ! D5 D(2,1,5,7) -171.8821 estimate D2E/DX2 ! ! D6 D(2,1,5,16) 33.3155 estimate D2E/DX2 ! ! D7 D(3,1,5,7) -5.319 estimate D2E/DX2 ! ! D8 D(3,1,5,16) -160.1215 estimate D2E/DX2 ! ! D9 D(1,2,10,12) 171.8869 estimate D2E/DX2 ! ! D10 D(1,2,10,15) -33.3746 estimate D2E/DX2 ! ! D11 D(4,2,10,12) 5.3432 estimate D2E/DX2 ! ! D12 D(4,2,10,15) 160.0817 estimate D2E/DX2 ! ! D13 D(8,6,11,13) 153.4902 estimate D2E/DX2 ! ! D14 D(8,6,11,14) -0.0154 estimate D2E/DX2 ! ! D15 D(9,6,11,13) -0.0109 estimate D2E/DX2 ! ! D16 D(9,6,11,14) -153.5165 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293585 -0.697131 -0.290638 2 6 0 -1.293356 0.697253 -0.291028 3 1 0 -1.828693 -1.206340 -1.070938 4 1 0 -1.828115 1.205948 -1.071900 5 6 0 -0.428288 -1.412222 0.494624 6 6 0 1.529233 -0.688312 -0.230858 7 1 0 -0.357518 -2.478205 0.381832 8 1 0 2.037864 -1.221823 0.549917 9 1 0 1.422719 -1.222506 -1.152778 10 6 0 -0.427752 1.412785 0.493960 11 6 0 1.529769 0.687596 -0.229837 12 1 0 -0.356843 2.478736 0.380465 13 1 0 1.423859 1.223364 -1.150876 14 1 0 2.038609 1.219583 0.551871 15 1 0 -0.124213 1.044531 1.452515 16 1 0 -0.123798 -1.043102 1.452559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394384 0.000000 3 H 1.074478 2.125679 0.000000 4 H 2.125512 1.074476 2.412288 0.000000 5 C 1.369938 2.411530 2.110570 3.356833 0.000000 6 C 2.823465 3.144904 3.499965 3.945549 2.209583 7 H 2.121476 3.378175 2.427455 4.224805 1.074267 8 H 3.475685 3.935361 4.192574 4.844601 2.474109 9 H 2.897863 3.435862 3.252482 4.058553 2.485187 10 C 2.411847 1.370205 3.357284 2.110857 2.825007 11 C 3.145233 2.823805 3.946354 3.500449 2.961092 12 H 3.378461 2.121707 4.225245 2.427755 3.893288 13 H 3.436977 2.898170 4.060658 3.252979 3.617241 14 H 3.935369 3.476392 4.845063 4.193849 3.607666 15 H 2.727526 2.127778 3.786752 3.049919 2.654365 16 H 2.127636 2.727049 3.049812 3.786267 1.070796 6 7 8 9 10 6 C 0.000000 7 H 2.671879 0.000000 8 H 1.073755 2.710093 0.000000 9 H 1.070815 2.664780 1.810407 0.000000 10 C 2.961378 3.893239 3.608816 3.616732 0.000000 11 C 1.375908 3.736079 2.124160 2.124093 2.209450 12 H 3.736468 4.956941 4.411063 4.383705 1.074319 13 H 2.124157 4.384531 3.041157 2.445871 2.483914 14 H 2.124192 4.409532 2.441407 3.041208 2.474594 15 H 2.927520 3.689236 3.259696 3.784179 1.070782 16 H 2.385850 1.805714 2.349359 3.035075 2.653805 11 12 13 14 15 11 C 0.000000 12 H 2.672070 0.000000 13 H 1.070783 2.663055 0.000000 14 H 1.073776 2.711648 1.810326 0.000000 15 H 2.386078 1.805644 3.034164 2.349383 0.000000 16 H 2.925757 3.688772 3.782854 3.256837 2.087633 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 -1.293585 -0.697132 -0.290638 2 6 0 -1.293356 0.697252 -0.291028 3 1 0 -1.828692 -1.206341 -1.070938 4 1 0 -1.828115 1.205947 -1.071900 5 6 0 -0.428287 -1.412222 0.494624 6 6 0 1.529233 -0.688311 -0.230858 7 1 0 -0.357517 -2.478205 0.381832 8 1 0 2.037865 -1.221822 0.549917 9 1 0 1.422720 -1.222505 -1.152778 10 6 0 -0.427753 1.412785 0.493960 11 6 0 1.529769 0.687597 -0.229837 12 1 0 -0.356844 2.478736 0.380465 13 1 0 1.423859 1.223365 -1.150876 14 1 0 2.038609 1.219584 0.551871 15 1 0 -0.124213 1.044531 1.452515 16 1 0 -0.123798 -1.043102 1.452559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449116 3.6246944 2.3549574 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 124.6418182509 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= 0.692D+00 DiagD=T ESCF= 9.314377 Diff= 0.498D+01 RMSDP= 0.243D+00. It= 2 PL= 0.535D-01 DiagD=T ESCF= 3.666031 Diff=-0.565D+01 RMSDP= 0.659D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 3.251669 Diff=-0.414D+00 RMSDP= 0.354D-02. It= 4 PL= 0.125D-02 DiagD=F ESCF= 3.179166 Diff=-0.725D-01 RMSDP= 0.122D-02. It= 5 PL= 0.715D-03 DiagD=F ESCF= 3.189076 Diff= 0.991D-02 RMSDP= 0.880D-03. 3-point extrapolation. It= 6 PL= 0.433D-03 DiagD=F ESCF= 3.185298 Diff=-0.378D-02 RMSDP= 0.160D-02. It= 7 PL= 0.146D-02 DiagD=F ESCF= 3.180929 Diff=-0.437D-02 RMSDP= 0.116D-02. It= 8 PL= 0.565D-03 DiagD=F ESCF= 3.188647 Diff= 0.772D-02 RMSDP= 0.856D-03. It= 9 PL= 0.354D-03 DiagD=F ESCF= 3.185083 Diff=-0.356D-02 RMSDP= 0.166D-02. It= 10 PL= 0.693D-04 DiagD=F ESCF= 3.176516 Diff=-0.857D-02 RMSDP= 0.182D-03. 4-point extrapolation. It= 11 PL= 0.443D-04 DiagD=F ESCF= 3.181222 Diff= 0.471D-02 RMSDP= 0.122D-03. It= 12 PL= 0.401D-04 DiagD=F ESCF= 3.181437 Diff= 0.215D-03 RMSDP= 0.747D-03. It= 13 PL= 0.553D-04 DiagD=F ESCF= 3.179730 Diff=-0.171D-02 RMSDP= 0.126D-03. It= 14 PL= 0.343D-04 DiagD=F ESCF= 3.181168 Diff= 0.144D-02 RMSDP= 0.978D-04. 3-point extrapolation. It= 15 PL= 0.234D-04 DiagD=F ESCF= 3.181122 Diff=-0.463D-04 RMSDP= 0.209D-03. It= 16 PL= 0.934D-04 DiagD=F ESCF= 3.181089 Diff=-0.332D-04 RMSDP= 0.119D-03. It= 17 PL= 0.315D-04 DiagD=F ESCF= 3.181151 Diff= 0.619D-04 RMSDP= 0.884D-04. It= 18 PL= 0.214D-04 DiagD=F ESCF= 3.181113 Diff=-0.379D-04 RMSDP= 0.205D-03. 3-point extrapolation. It= 19 PL= 0.567D-05 DiagD=F ESCF= 3.180990 Diff=-0.123D-03 RMSDP= 0.814D-05. It= 20 PL= 0.411D-05 DiagD=F ESCF= 3.181075 Diff= 0.855D-04 RMSDP= 0.451D-05. It= 21 PL= 0.222D-05 DiagD=F ESCF= 3.181072 Diff=-0.351D-05 RMSDP= 0.770D-05. It= 22 PL= 0.617D-06 DiagD=F ESCF= 3.181071 Diff=-0.192D-06 RMSDP= 0.116D-05. 4-point extrapolation. It= 23 PL= 0.272D-06 DiagD=F ESCF= 3.181072 Diff= 0.913D-07 RMSDP= 0.794D-06. It= 24 PL= 0.338D-06 DiagD=F ESCF= 3.181072 Diff= 0.822D-09 RMSDP= 0.537D-05. It= 25 PL= 0.364D-06 DiagD=F ESCF= 3.181071 Diff=-0.794D-07 RMSDP= 0.104D-05. It= 26 PL= 0.334D-06 DiagD=F ESCF= 3.181072 Diff= 0.786D-07 RMSDP= 0.796D-06. 3-point extrapolation. It= 27 PL= 0.216D-06 DiagD=F ESCF= 3.181072 Diff=-0.307D-08 RMSDP= 0.172D-05. It= 28 PL= 0.842D-06 DiagD=F ESCF= 3.181072 Diff=-0.213D-08 RMSDP= 0.966D-06. It= 29 PL= 0.279D-06 DiagD=F ESCF= 3.181072 Diff= 0.398D-08 RMSDP= 0.717D-06. It= 30 PL= 0.175D-06 DiagD=F ESCF= 3.181072 Diff=-0.248D-08 RMSDP= 0.172D-05. It= 31 PL= 0.266D-07 DiagD=F ESCF= 3.181072 Diff=-0.856D-08 RMSDP= 0.530D-07. Energy= 0.116904514960 NIter= 32. Dipole moment= 0.216474 -0.000078 0.033331 ********************************************************************** 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 -- -1.37038 -1.19147 -1.11525 -0.90033 -0.81822 Alpha occ. eigenvalues -- -0.69365 -0.62500 -0.58644 -0.53851 -0.51494 Alpha occ. eigenvalues -- -0.50235 -0.46624 -0.45630 -0.44329 -0.43037 Alpha occ. eigenvalues -- -0.33324 -0.32593 Alpha virt. eigenvalues -- 0.01841 0.03347 0.10182 0.15706 0.15951 Alpha virt. eigenvalues -- 0.16256 0.16987 0.17554 0.17758 0.19184 Alpha virt. eigenvalues -- 0.19432 0.19668 0.20757 0.20891 0.20934 Alpha virt. eigenvalues -- 0.21819 0.22315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155876 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155908 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.881840 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.881854 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172082 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.210926 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.898360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896489 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892995 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172100 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.210923 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898366 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.892990 0.000000 0.000000 0.000000 14 H 0.000000 0.896515 0.000000 0.000000 15 H 0.000000 0.000000 0.891395 0.000000 16 H 0.000000 0.000000 0.000000 0.891382 Mulliken atomic charges: 1 1 C -0.155876 2 C -0.155908 3 H 0.118160 4 H 0.118146 5 C -0.172082 6 C -0.210926 7 H 0.101640 8 H 0.103511 9 H 0.107005 10 C -0.172100 11 C -0.210923 12 H 0.101634 13 H 0.107010 14 H 0.103485 15 H 0.108605 16 H 0.108618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037716 2 C -0.037762 3 H 0.000000 4 H 0.000000 5 C 0.038177 6 C -0.000410 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.038139 11 C -0.000428 12 H 0.000000 13 H 0.000000 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 0.016139999 -0.013583513 0.008257486 2 6 0.016318297 0.013760802 0.008363815 3 1 -0.012570423 -0.009146604 -0.014442132 4 1 -0.012552727 0.009165679 -0.014436929 5 6 -0.021823914 0.002986653 -0.005890530 6 6 0.007908596 0.032431154 -0.002074908 7 1 0.004751757 -0.017834911 -0.004170601 8 1 0.003373524 -0.010964584 0.016519963 9 1 -0.008326887 -0.011764241 -0.016334031 10 6 -0.022068895 -0.003129313 -0.006046733 11 6 0.007877574 -0.032413499 -0.002103066 12 1 0.004761525 0.017783636 -0.004201034 13 1 -0.008298386 0.011794923 -0.016355268 14 1 0.003366775 0.010922695 0.016533245 15 1 0.010574949 -0.008127684 0.018192474 16 1 0.010568236 0.008118809 0.018188252 ------------------------------------------------------------------- Cartesian Forces: Max 0.032431154 RMS 0.013477227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025494692 RMS 0.009403967 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00044335 RMS(Int)= 0.00050887 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00050887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293770 -0.697443 -0.290506 2 6 0 -1.293155 0.697016 -0.290920 3 1 0 -1.828950 -1.206449 -1.070889 4 1 0 -1.827814 1.205721 -1.071853 5 6 0 -0.428923 -1.412757 0.494706 6 6 0 1.529321 -0.687869 -0.230899 7 1 0 -0.357642 -2.478361 0.381857 8 1 0 2.037429 -1.221598 0.549910 9 1 0 1.422441 -1.222211 -1.152562 10 6 0 -0.427527 1.412720 0.493932 11 6 0 1.530091 0.687965 -0.229917 12 1 0 -0.356774 2.478726 0.380196 13 1 0 1.424224 1.223769 -1.150903 14 1 0 2.038914 1.219911 0.551799 15 1 0 -0.123920 1.044702 1.452532 16 1 0 -0.124052 -1.043687 1.452406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394458 0.000000 3 H 1.074478 2.125701 0.000000 4 H 2.125497 1.074476 2.412171 0.000000 5 C 1.369742 2.411482 2.110385 3.356700 0.000000 6 C 2.823736 3.144499 3.500355 3.945028 2.210585 7 H 2.121339 3.377992 2.427546 4.224588 1.073931 8 H 3.475331 3.934572 4.192386 4.843769 2.474365 9 H 2.897641 3.435159 3.252454 4.057774 2.485428 10 C 2.412157 1.370232 3.357483 2.110766 2.825477 11 C 3.145984 2.823919 3.947048 3.500351 2.962405 12 H 3.378735 2.121720 4.225336 2.427539 3.893836 13 H 3.437852 2.898480 4.061465 3.253048 3.618488 14 H 3.936052 3.476533 4.845690 4.193809 3.608937 15 H 2.727966 2.127820 3.787144 3.049869 2.655101 16 H 2.127409 2.726909 3.049620 3.786097 1.070677 6 7 8 9 10 6 C 0.000000 7 H 2.672445 0.000000 8 H 1.073639 2.709993 0.000000 9 H 1.070705 2.664780 1.810144 0.000000 10 C 2.960930 3.893322 3.608153 3.616101 0.000000 11 C 1.375834 3.736766 2.124135 2.124061 2.209411 12 H 3.736056 4.957088 4.410602 4.383137 1.074389 13 H 2.124103 4.385222 3.041152 2.445981 2.483982 14 H 2.124130 4.410168 2.441510 3.041192 2.474643 15 H 2.927276 3.689573 3.259182 3.783734 1.070760 16 H 2.386161 1.805251 2.349075 3.034695 2.654186 11 12 13 14 15 11 C 0.000000 12 H 2.671951 0.000000 13 H 1.070752 2.662918 0.000000 14 H 1.073754 2.711712 1.810264 0.000000 15 H 2.386136 1.805699 3.034252 2.349440 0.000000 16 H 2.926605 3.689335 3.783614 3.257820 2.088389 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 -1.295650 -0.693909 -0.290525 2 6 0 -1.291269 0.700542 -0.290939 3 1 0 -1.832203 -1.201468 -1.070908 4 1 0 -1.824553 1.210690 -1.071872 5 6 0 -0.432739 -1.411557 0.494687 6 6 0 1.527456 -0.691960 -0.230918 7 1 0 -0.364336 -2.477350 0.381838 8 1 0 2.034121 -1.227059 0.549891 9 1 0 1.419133 -1.226011 -1.152581 10 6 0 -0.423712 1.413906 0.493913 11 6 0 1.531942 0.683866 -0.229936 12 1 0 -0.350080 2.479717 0.380176 13 1 0 1.427522 1.219955 -1.150922 14 1 0 2.042200 1.214437 0.551780 15 1 0 -0.121099 1.045070 1.452512 16 1 0 -0.126872 -1.043311 1.452387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442750 3.6242582 2.3545483 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 124.6386561017 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= 0.690D+00 DiagD=T ESCF= 9.073694 Diff= 0.474D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 3.580218 Diff=-0.549D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.215016 Diff=-0.365D+00 RMSDP= 0.244D-02. It= 4 PL= 0.130D-02 DiagD=F ESCF= 3.169416 Diff=-0.456D-01 RMSDP= 0.298D-03. It= 5 PL= 0.548D-03 DiagD=F ESCF= 3.181125 Diff= 0.117D-01 RMSDP= 0.180D-03. It= 6 PL= 0.256D-03 DiagD=F ESCF= 3.180945 Diff=-0.179D-03 RMSDP= 0.224D-03. It= 7 PL= 0.665D-04 DiagD=F ESCF= 3.180757 Diff=-0.189D-03 RMSDP= 0.551D-04. It= 8 PL= 0.361D-04 DiagD=F ESCF= 3.180814 Diff= 0.571D-04 RMSDP= 0.398D-04. 3-point extrapolation. It= 9 PL= 0.207D-04 DiagD=F ESCF= 3.180806 Diff=-0.776D-05 RMSDP= 0.692D-04. It= 10 PL= 0.691D-04 DiagD=F ESCF= 3.180796 Diff=-0.104D-04 RMSDP= 0.546D-04. It= 11 PL= 0.278D-04 DiagD=F ESCF= 3.180814 Diff= 0.179D-04 RMSDP= 0.396D-04. It= 12 PL= 0.166D-04 DiagD=F ESCF= 3.180806 Diff=-0.766D-05 RMSDP= 0.742D-04. 3-point extrapolation. It= 13 PL= 0.342D-05 DiagD=F ESCF= 3.180789 Diff=-0.173D-04 RMSDP= 0.828D-05. It= 14 PL= 0.208D-05 DiagD=F ESCF= 3.180799 Diff= 0.104D-04 RMSDP= 0.570D-05. It= 15 PL= 0.123D-05 DiagD=F ESCF= 3.180798 Diff=-0.134D-05 RMSDP= 0.104D-04. It= 16 PL= 0.486D-06 DiagD=F ESCF= 3.180798 Diff=-0.345D-06 RMSDP= 0.126D-05. 4-point extrapolation. It= 17 PL= 0.297D-06 DiagD=F ESCF= 3.180798 Diff= 0.178D-06 RMSDP= 0.913D-06. It= 18 PL= 0.261D-06 DiagD=F ESCF= 3.180798 Diff= 0.113D-07 RMSDP= 0.705D-05. It= 19 PL= 0.513D-06 DiagD=F ESCF= 3.180798 Diff=-0.135D-06 RMSDP= 0.134D-05. It= 20 PL= 0.320D-06 DiagD=F ESCF= 3.180798 Diff= 0.125D-06 RMSDP= 0.974D-06. 3-point extrapolation. It= 21 PL= 0.221D-06 DiagD=F ESCF= 3.180798 Diff=-0.464D-08 RMSDP= 0.233D-05. It= 22 PL= 0.874D-06 DiagD=F ESCF= 3.180798 Diff=-0.242D-08 RMSDP= 0.117D-05. It= 23 PL= 0.263D-06 DiagD=F ESCF= 3.180798 Diff= 0.464D-08 RMSDP= 0.846D-06. It= 24 PL= 0.180D-06 DiagD=F ESCF= 3.180798 Diff=-0.350D-08 RMSDP= 0.210D-05. It= 25 PL= 0.344D-07 DiagD=F ESCF= 3.180798 Diff=-0.127D-07 RMSDP= 0.377D-07. Energy= 0.116894452448 NIter= 26. Dipole moment= 0.216256 -0.000459 0.033288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016095877 -0.013543349 0.008210973 2 6 0.016366498 0.013865617 0.008426066 3 1 -0.012577109 -0.009136563 -0.014457214 4 1 -0.012551903 0.009163261 -0.014448054 5 6 -0.021816044 0.003140357 -0.005843399 6 6 0.007972583 0.032538815 -0.002088639 7 1 0.004743504 -0.018082079 -0.004212826 8 1 0.003402626 -0.010994123 0.016593189 9 1 -0.008354239 -0.011793443 -0.016406916 10 6 -0.022245534 -0.003141537 -0.006093022 11 6 0.007942209 -0.032524938 -0.002120348 12 1 0.004761357 0.017732059 -0.004198842 13 1 -0.008312250 0.011809041 -0.016374836 14 1 0.003365136 0.010933431 0.016553059 15 1 0.010593005 -0.008139248 0.018192735 16 1 0.010614283 0.008172700 0.018268075 ------------------------------------------------------------------- Cartesian Forces: Max 0.032538815 RMS 0.013515321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025490503 RMS 0.009422879 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00044340 RMS(Int)= 0.00050885 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00050885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293384 -0.696894 -0.290530 2 6 0 -1.293541 0.697565 -0.290896 3 1 0 -1.828392 -1.206113 -1.070891 4 1 0 -1.828372 1.206057 -1.071851 5 6 0 -0.428063 -1.412157 0.494596 6 6 0 1.529555 -0.688681 -0.230937 7 1 0 -0.357449 -2.478195 0.381563 8 1 0 2.038169 -1.222151 0.549846 9 1 0 1.423084 -1.222911 -1.152805 10 6 0 -0.428387 1.413320 0.494042 11 6 0 1.529856 0.687153 -0.229878 12 1 0 -0.356967 2.478892 0.380491 13 1 0 1.423581 1.223069 -1.150661 14 1 0 2.038173 1.219358 0.551863 15 1 0 -0.124466 1.045116 1.452362 16 1 0 -0.123505 -1.043273 1.452576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394458 0.000000 3 H 1.074478 2.125664 0.000000 4 H 2.125534 1.074476 2.412171 0.000000 5 C 1.369965 2.411840 2.110480 3.357032 0.000000 6 C 2.823579 3.145654 3.499867 3.946243 2.209544 7 H 2.121490 3.378450 2.427239 4.224895 1.074338 8 H 3.475826 3.936045 4.192534 4.845228 2.474158 9 H 2.898173 3.436738 3.252551 4.059360 2.485255 10 C 2.411799 1.370009 3.357151 2.110671 2.825477 11 C 3.144829 2.824076 3.945833 3.500839 2.960644 12 H 3.378278 2.121570 4.225029 2.427846 3.893371 13 H 3.436273 2.897948 4.059879 3.252952 3.616610 14 H 3.934580 3.476037 4.844231 4.193661 3.607003 15 H 2.727386 2.127551 3.786582 3.049729 2.654746 16 H 2.127678 2.727489 3.049761 3.786659 1.070773 6 7 8 9 10 6 C 0.000000 7 H 2.671760 0.000000 8 H 1.073733 2.710157 0.000000 9 H 1.070784 2.664642 1.810345 0.000000 10 C 2.962691 3.893787 3.610087 3.617978 0.000000 11 C 1.375834 3.735667 2.124098 2.124039 2.210452 12 H 3.737155 4.957088 4.411698 4.384396 1.073982 13 H 2.124125 4.383963 3.041142 2.445981 2.484155 14 H 2.124167 4.409072 2.441511 3.041202 2.474851 15 H 2.928367 3.689799 3.260679 3.784938 1.070663 16 H 2.385908 1.805769 2.349415 3.035163 2.654542 11 12 13 14 15 11 C 0.000000 12 H 2.672636 0.000000 13 H 1.070673 2.663056 0.000000 14 H 1.073661 2.711548 1.810063 0.000000 15 H 2.386389 1.805181 3.033783 2.349099 0.000000 16 H 2.925513 3.689108 3.782409 3.256323 2.088389 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 1.291497 0.700423 -0.290549 2 6 0 1.295423 -0.694030 -0.290915 3 1 0 1.825128 1.211087 -1.070910 4 1 0 1.831626 -1.201075 -1.071870 5 6 0 0.424247 1.413345 0.494577 6 6 0 -1.531409 0.684582 -0.230957 7 1 0 0.350752 2.479189 0.381544 8 1 0 -2.041463 1.216676 0.549827 9 1 0 -1.426382 1.219098 -1.152824 10 6 0 0.432206 -1.412121 0.494023 11 6 0 -1.527992 -0.691248 -0.229897 12 1 0 0.363666 -2.477882 0.380472 13 1 0 -1.420269 -1.226874 -1.150680 14 1 0 -2.034869 -1.224825 0.551844 15 1 0 0.127291 -1.044739 1.452343 16 1 0 0.120686 1.043640 1.452557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442737 3.6242591 2.3545483 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 124.6386549380 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= 0.724D+00 DiagD=T ESCF= 99.928037 Diff= 0.956D+02 RMSDP= 0.243D+00. It= 2 PL= 0.455D-01 DiagD=T ESCF= 20.114728 Diff=-0.798D+02 RMSDP= 0.453D-01. It= 3 PL= 0.267D-01 DiagD=F ESCF= 6.264529 Diff=-0.139D+02 RMSDP= 0.435D-01. It= 4 PL= 0.645D-02 DiagD=F ESCF= -1.067211 Diff=-0.733D+01 RMSDP= 0.783D-02. It= 5 PL= 0.569D-02 DiagD=F ESCF= 3.265002 Diff= 0.433D+01 RMSDP= 0.351D-02. It= 6 PL= 0.167D-02 DiagD=F ESCF= 3.194984 Diff=-0.700D-01 RMSDP= 0.176D-02. It= 7 PL= 0.599D-03 DiagD=F ESCF= 3.180946 Diff=-0.140D-01 RMSDP= 0.624D-03. It= 8 PL= 0.208D-03 DiagD=F ESCF= 3.182258 Diff= 0.131D-02 RMSDP= 0.403D-03. It= 9 PL= 0.103D-03 DiagD=F ESCF= 3.181517 Diff=-0.741D-03 RMSDP= 0.633D-03. It= 10 PL= 0.479D-04 DiagD=F ESCF= 3.180247 Diff=-0.127D-02 RMSDP= 0.125D-03. It= 11 PL= 0.244D-04 DiagD=F ESCF= 3.180828 Diff= 0.581D-03 RMSDP= 0.617D-04. It= 12 PL= 0.149D-04 DiagD=F ESCF= 3.180810 Diff=-0.180D-04 RMSDP= 0.963D-04. It= 13 PL= 0.968D-05 DiagD=F ESCF= 3.180780 Diff=-0.299D-04 RMSDP= 0.188D-04. 4-point extrapolation. It= 14 PL= 0.399D-05 DiagD=F ESCF= 3.180793 Diff= 0.134D-04 RMSDP= 0.965D-05. It= 15 PL= 0.275D-05 DiagD=F ESCF= 3.180794 Diff= 0.806D-06 RMSDP= 0.264D-04. It= 16 PL= 0.103D-05 DiagD=F ESCF= 3.180791 Diff=-0.334D-05 RMSDP= 0.935D-06. It= 17 PL= 0.152D-05 DiagD=F ESCF= 3.180792 Diff= 0.170D-05 RMSDP= 0.194D-05. It= 18 PL= 0.611D-06 DiagD=F ESCF= 3.180792 Diff=-0.162D-07 RMSDP= 0.208D-05. It= 19 PL= 0.263D-06 DiagD=F ESCF= 3.180792 Diff=-0.151D-07 RMSDP= 0.711D-06. It= 20 PL= 0.181D-06 DiagD=F ESCF= 3.180792 Diff= 0.280D-08 RMSDP= 0.427D-06. 3-point extrapolation. It= 21 PL= 0.970D-07 DiagD=F ESCF= 3.180792 Diff=-0.825D-09 RMSDP= 0.714D-06. It= 22 PL= 0.384D-06 DiagD=F ESCF= 3.180792 Diff=-0.153D-08 RMSDP= 0.525D-06. It= 23 PL= 0.154D-06 DiagD=F ESCF= 3.180792 Diff= 0.261D-08 RMSDP= 0.465D-06. It= 24 PL= 0.105D-06 DiagD=F ESCF= 3.180792 Diff=-0.953D-09 RMSDP= 0.949D-06. It= 25 PL= 0.550D-07 DiagD=F ESCF= 3.180792 Diff=-0.263D-08 RMSDP= 0.965D-07. Energy= 0.116894257311 NIter= 26. Dipole moment= -0.216257 -0.000305 0.033288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016188195 -0.013688157 0.008319847 2 6 0.016274402 0.013720722 0.008317547 3 1 -0.012569634 -0.009144198 -0.014453229 4 1 -0.012559414 0.009155633 -0.014451984 5 6 -0.022000552 0.002998960 -0.005936830 6 6 0.007973284 0.032542477 -0.002092228 7 1 0.004751566 -0.017783309 -0.004168441 8 1 0.003371862 -0.010975356 0.016539797 9 1 -0.008340729 -0.011778334 -0.016353623 10 6 -0.022061189 -0.003283194 -0.005999835 11 6 0.007941544 -0.032521126 -0.002117044 12 1 0.004753236 0.018030767 -0.004243459 13 1 -0.008325779 0.011824217 -0.016427966 14 1 0.003395963 0.010952112 0.016606563 15 1 0.010620949 -0.008181583 0.018272405 16 1 0.010586296 0.008130369 0.018188478 ------------------------------------------------------------------- Cartesian Forces: Max 0.032542477 RMS 0.013515169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025490336 RMS 0.009422677 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03351 -0.00446 0.02023 0.02130 0.02137 Eigenvalues --- 0.02153 0.02273 0.02358 0.02398 0.02415 Eigenvalues --- 0.02479 0.02577 0.02585 0.02687 0.02724 Eigenvalues --- 0.04687 0.09310 0.14738 0.14999 0.15059 Eigenvalues --- 0.15730 0.15743 0.15824 0.15832 0.16000 Eigenvalues --- 0.16005 0.16310 0.20780 0.34094 0.35156 Eigenvalues --- 0.35312 0.35765 0.36302 0.36667 0.36673 Eigenvalues --- 0.36785 0.36977 0.37103 0.45355 0.48121 Eigenvalues --- 0.48746 0.492861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05020 0.00858 -0.08434 0.22155 0.00850 R6 R7 R8 R9 R10 1 -0.08535 0.21479 0.39675 -0.00189 0.14431 R11 R12 R13 R14 R15 1 0.12814 0.00530 0.21316 -0.00157 -0.00069 R16 R17 R18 R19 R20 1 -0.09857 0.12669 0.39454 -0.00275 0.12198 R21 R22 R23 R24 R25 1 0.13778 0.00466 0.21350 -0.00040 -0.00127 R26 A1 A2 A3 A4 1 0.12406 -0.01998 0.01120 0.01416 -0.01902 A5 A6 A7 A8 A9 1 0.00986 0.01409 0.05956 0.02490 0.01902 A10 A11 A12 A13 A14 1 0.00600 0.05556 0.05501 0.05900 0.02539 A15 A16 A17 A18 D1 1 0.01971 0.05377 0.05428 0.00579 -0.00150 D2 D3 D4 D5 D6 1 -0.02746 0.02669 0.00073 0.06051 -0.21583 D7 D8 D9 D10 D11 1 0.08444 -0.19190 -0.06407 0.21327 -0.08589 D12 D13 D14 D15 D16 1 0.19145 0.28258 0.00344 -0.00314 -0.28228 RFO step: Lambda0=7.236243332D-03 Lambda=-1.73720394D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.03309377 RMS(Int)= 0.00046596 Iteration 2 RMS(Cart)= 0.00038667 RMS(Int)= 0.00004395 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.02549 0.00000 0.01684 0.01683 2.65184 R2 2.03047 0.02108 0.00000 0.02662 0.02662 2.05709 R3 2.58881 0.00366 0.00000 0.02485 0.02482 2.61363 R4 5.33558 -0.00137 0.00000 -0.10675 -0.10671 5.22886 R5 2.03047 0.02108 0.00000 0.02666 0.02666 2.05712 R6 2.58931 0.00332 0.00000 0.02494 0.02491 2.61422 R7 5.33622 -0.00143 0.00000 -0.10061 -0.10055 5.23566 R8 4.17551 0.00204 0.00000 -0.09545 -0.09562 4.07989 R9 2.03007 0.01553 0.00000 0.02377 0.02372 2.05379 R10 4.67539 -0.00089 0.00000 -0.07964 -0.07963 4.59576 R11 4.69632 -0.00112 0.00000 -0.07523 -0.07523 4.62110 R12 2.02351 0.02164 0.00000 0.02737 0.02735 2.05086 R13 5.04912 0.00491 0.00000 -0.07301 -0.07293 4.97619 R14 2.02910 0.01946 0.00000 0.02693 0.02693 2.05603 R15 2.02355 0.02127 0.00000 0.02889 0.02889 2.05244 R16 2.60009 -0.00574 0.00000 0.01729 0.01730 2.61739 R17 4.50860 0.00113 0.00000 -0.03334 -0.03330 4.47531 R18 4.17526 0.00208 0.00000 -0.08985 -0.09000 4.08526 R19 2.03017 0.01551 0.00000 0.02401 0.02396 2.05413 R20 4.69392 -0.00108 0.00000 -0.06863 -0.06863 4.62529 R21 4.67631 -0.00089 0.00000 -0.07307 -0.07307 4.60323 R22 2.02349 0.02165 0.00000 0.02768 0.02766 2.05115 R23 5.04948 0.00487 0.00000 -0.07005 -0.06997 4.97951 R24 2.02349 0.02128 0.00000 0.02872 0.02872 2.05221 R25 2.02914 0.01944 0.00000 0.02670 0.02671 2.05585 R26 4.50903 0.00111 0.00000 -0.03026 -0.03021 4.47882 A1 2.06439 -0.00072 0.00000 0.00024 0.00023 2.06462 A2 2.12004 -0.00116 0.00000 0.00493 0.00487 2.12491 A3 2.07540 0.00199 0.00000 -0.00246 -0.00247 2.07292 A4 2.06412 -0.00065 0.00000 -0.00010 -0.00012 2.06400 A5 2.12017 -0.00122 0.00000 0.00551 0.00545 2.12562 A6 2.07548 0.00199 0.00000 -0.00234 -0.00237 2.07311 A7 2.09369 0.00335 0.00000 -0.00565 -0.00561 2.08808 A8 2.10885 0.00275 0.00000 0.00835 0.00836 2.11721 A9 2.00122 -0.00143 0.00000 -0.00260 -0.00261 1.99860 A10 2.01007 -0.00046 0.00000 0.00231 0.00227 2.01234 A11 2.08994 0.00245 0.00000 -0.00365 -0.00369 2.08626 A12 2.09387 0.00207 0.00000 -0.00458 -0.00461 2.08926 A13 2.09360 0.00334 0.00000 -0.00476 -0.00473 2.08888 A14 2.10870 0.00276 0.00000 0.00836 0.00837 2.11707 A15 2.00104 -0.00141 0.00000 -0.00276 -0.00277 1.99827 A16 2.09402 0.00207 0.00000 -0.00350 -0.00352 2.09050 A17 2.08997 0.00244 0.00000 -0.00254 -0.00255 2.08741 A18 2.00995 -0.00045 0.00000 0.00272 0.00270 2.01265 D1 -0.00033 0.00000 0.00000 0.00100 0.00100 0.00067 D2 -2.90854 -0.00082 0.00000 -0.01372 -0.01372 -2.92227 D3 2.90817 0.00084 0.00000 0.01395 0.01395 2.92212 D4 -0.00004 0.00001 0.00000 -0.00078 -0.00078 -0.00082 D5 -2.99991 0.00685 0.00000 0.02245 0.02251 -2.97740 D6 0.58146 -0.00505 0.00000 0.02288 0.02285 0.60431 D7 -0.09283 0.00734 0.00000 0.03583 0.03588 -0.05696 D8 -2.79465 -0.00457 0.00000 0.03626 0.03621 -2.75844 D9 2.99999 -0.00685 0.00000 -0.02128 -0.02134 2.97865 D10 -0.58250 0.00506 0.00000 -0.01981 -0.01978 -0.60228 D11 0.09326 -0.00733 0.00000 -0.03640 -0.03644 0.05681 D12 2.79395 0.00458 0.00000 -0.03493 -0.03488 2.75907 D13 2.67891 0.00979 0.00000 -0.01071 -0.01070 2.66821 D14 -0.00027 -0.00001 0.00000 -0.00329 -0.00328 -0.00355 D15 -0.00019 0.00001 0.00000 0.00312 0.00311 0.00292 D16 -2.67937 -0.00979 0.00000 0.01054 0.01052 -2.66884 Item Value Threshold Converged? Maximum Force 0.025495 0.000450 NO RMS Force 0.009404 0.000300 NO Maximum Displacement 0.073441 0.001800 NO RMS Displacement 0.033151 0.001200 NO Predicted change in Energy=-4.106058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273833 -0.702125 -0.298403 2 6 0 -1.273226 0.701166 -0.298967 3 1 0 -1.823337 -1.218174 -1.083711 4 1 0 -1.823005 1.216479 -1.084594 5 6 0 -0.405956 -1.429940 0.495299 6 6 0 1.492081 -0.691993 -0.221714 7 1 0 -0.326864 -2.505308 0.359263 8 1 0 2.016752 -1.229750 0.565237 9 1 0 1.383856 -1.230065 -1.158938 10 6 0 -0.405550 1.429865 0.494690 11 6 0 1.496287 0.693064 -0.221991 12 1 0 -0.326238 2.505408 0.358744 13 1 0 1.388687 1.232532 -1.158342 14 1 0 2.021031 1.228993 0.566024 15 1 0 -0.109944 1.077560 1.477866 16 1 0 -0.110848 -1.077556 1.478427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403291 0.000000 3 H 1.088564 2.145299 0.000000 4 H 2.144930 1.088583 2.434652 0.000000 5 C 1.383072 2.434056 2.132390 3.392289 0.000000 6 C 2.766995 3.097383 3.465819 3.921303 2.158985 7 H 2.140267 3.407395 2.445061 4.263197 1.086819 8 H 3.442703 3.911423 4.179168 4.842490 2.431970 9 H 2.842982 3.395480 3.208097 4.034236 2.445379 10 C 2.434809 1.383385 3.393167 2.132803 2.859806 11 C 3.102572 2.770594 3.926232 3.469257 2.939418 12 H 3.408525 2.141182 4.264627 2.446400 3.938524 13 H 3.401676 2.847219 4.040870 3.212579 3.611652 14 H 3.915684 3.446584 4.846588 4.183457 3.600721 15 H 2.770749 2.156857 3.842888 3.085462 2.709358 16 H 2.156526 2.770217 3.084954 3.842284 1.085266 6 7 8 9 10 6 C 0.000000 7 H 2.633287 0.000000 8 H 1.088004 2.676193 0.000000 9 H 1.086104 2.618728 1.836665 0.000000 10 C 2.935391 3.938289 3.598065 3.607172 0.000000 11 C 1.385064 3.727105 2.141920 2.142180 2.161826 12 H 3.723787 5.010716 4.414028 4.379673 1.086998 13 H 2.142839 4.383798 3.070508 2.462602 2.447599 14 H 2.142547 4.415921 2.458746 3.070579 2.435926 15 H 2.930252 3.759690 3.267936 3.809109 1.085420 16 H 2.368231 1.826928 2.320293 3.035307 2.709566 11 12 13 14 15 11 C 0.000000 12 H 2.635041 0.000000 13 H 1.085982 2.619681 0.000000 14 H 1.087908 2.679901 1.836657 0.000000 15 H 2.370090 1.827010 3.036364 2.322809 0.000000 16 H 2.934177 3.760015 3.812828 3.270712 2.155117 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 -1.284806 -0.691185 -0.283219 2 6 0 -1.272305 0.712050 -0.283414 3 1 0 -1.848257 -1.202265 -1.061866 4 1 0 -1.827287 1.232297 -1.062100 5 6 0 -0.413466 -1.426626 0.499584 6 6 0 1.481826 -0.704529 -0.240458 7 1 0 -0.345171 -2.502575 0.362300 8 1 0 2.011528 -1.247006 0.539855 9 1 0 1.357556 -1.241316 -1.176428 10 6 0 -0.388814 1.433073 0.499735 11 6 0 1.497775 0.680443 -0.240416 12 1 0 -0.302056 2.507955 0.363115 13 1 0 1.383280 1.221152 -1.175232 14 1 0 2.036669 1.211611 0.541247 15 1 0 -0.084172 1.077910 1.479118 16 1 0 -0.103346 -1.077122 1.479112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3548816 3.7430576 2.3847177 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 124.4334109522 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= 0.728D+00 DiagD=T ESCF= 99.927362 Diff= 0.956D+02 RMSDP= 0.243D+00. It= 2 PL= 0.450D-01 DiagD=T ESCF= 20.118073 Diff=-0.798D+02 RMSDP= 0.456D-01. It= 3 PL= 0.260D-01 DiagD=F ESCF= 6.131434 Diff=-0.140D+02 RMSDP= 0.432D-01. It= 4 PL= 0.605D-02 DiagD=F ESCF= -1.093718 Diff=-0.723D+01 RMSDP= 0.749D-02. It= 5 PL= 0.561D-02 DiagD=F ESCF= 3.166937 Diff= 0.426D+01 RMSDP= 0.346D-02. It= 6 PL= 0.170D-02 DiagD=F ESCF= 3.099045 Diff=-0.679D-01 RMSDP= 0.170D-02. It= 7 PL= 0.568D-03 DiagD=F ESCF= 3.086014 Diff=-0.130D-01 RMSDP= 0.574D-03. It= 8 PL= 0.199D-03 DiagD=F ESCF= 3.087534 Diff= 0.152D-02 RMSDP= 0.384D-03. It= 9 PL= 0.118D-03 DiagD=F ESCF= 3.086855 Diff=-0.679D-03 RMSDP= 0.653D-03. It= 10 PL= 0.577D-04 DiagD=F ESCF= 3.085502 Diff=-0.135D-02 RMSDP= 0.133D-03. It= 11 PL= 0.273D-04 DiagD=F ESCF= 3.086130 Diff= 0.628D-03 RMSDP= 0.718D-04. 3-point extrapolation. It= 12 PL= 0.190D-04 DiagD=F ESCF= 3.086106 Diff=-0.246D-04 RMSDP= 0.121D-03. It= 13 PL= 0.699D-04 DiagD=F ESCF= 3.086065 Diff=-0.401D-04 RMSDP= 0.889D-04. It= 14 PL= 0.280D-04 DiagD=F ESCF= 3.086135 Diff= 0.698D-04 RMSDP= 0.760D-04. It= 15 PL= 0.193D-04 DiagD=F ESCF= 3.086109 Diff=-0.266D-04 RMSDP= 0.173D-03. It= 16 PL= 0.118D-04 DiagD=F ESCF= 3.086022 Diff=-0.867D-04 RMSDP= 0.183D-04. It= 17 PL= 0.979D-05 DiagD=F ESCF= 3.086078 Diff= 0.561D-04 RMSDP= 0.626D-05. It= 18 PL= 0.248D-05 DiagD=F ESCF= 3.086078 Diff=-0.199D-06 RMSDP= 0.586D-05. It= 19 PL= 0.102D-05 DiagD=F ESCF= 3.086078 Diff=-0.138D-06 RMSDP= 0.247D-05. It= 20 PL= 0.612D-06 DiagD=F ESCF= 3.086078 Diff= 0.359D-08 RMSDP= 0.175D-05. 3-point extrapolation. It= 21 PL= 0.485D-06 DiagD=F ESCF= 3.086078 Diff=-0.143D-07 RMSDP= 0.470D-05. It= 22 PL= 0.203D-05 DiagD=F ESCF= 3.086078 Diff=-0.727D-08 RMSDP= 0.181D-05. It= 23 PL= 0.656D-06 DiagD=F ESCF= 3.086078 Diff= 0.148D-07 RMSDP= 0.156D-05. It= 24 PL= 0.410D-06 DiagD=F ESCF= 3.086078 Diff=-0.111D-07 RMSDP= 0.346D-05. It= 25 PL= 0.217D-06 DiagD=F ESCF= 3.086078 Diff=-0.349D-07 RMSDP= 0.387D-06. It= 26 PL= 0.203D-06 DiagD=F ESCF= 3.086078 Diff= 0.222D-07 RMSDP= 0.145D-06. It= 27 PL= 0.648D-07 DiagD=F ESCF= 3.086078 Diff=-0.103D-09 RMSDP= 0.141D-06. It= 28 PL= 0.216D-07 DiagD=F ESCF= 3.086078 Diff=-0.664D-10 RMSDP= 0.563D-07. Energy= 0.113413489728 NIter= 29. Dipole moment= 0.224886 -0.002692 0.035168 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014084973 -0.000075260 0.007956600 2 6 0.014155523 0.000486240 0.008185546 3 1 -0.006417127 -0.003682788 -0.006367013 4 1 -0.006367225 0.003729928 -0.006352974 5 6 -0.014911129 0.008007293 -0.006971052 6 6 0.004056631 0.019638932 -0.001411812 7 1 0.002865200 -0.008189178 -0.002630446 8 1 0.000927640 -0.005089412 0.007451996 9 1 -0.004427269 -0.005449828 -0.007005979 10 6 -0.014964616 -0.008162608 -0.007195007 11 6 0.003080917 -0.019742885 -0.001118886 12 1 0.002798072 0.008006459 -0.002668531 13 1 -0.004377473 0.005444828 -0.007031495 14 1 0.000928364 0.005054114 0.007450309 15 1 0.004282961 -0.004657628 0.008775667 16 1 0.004284560 0.004681793 0.008933077 ------------------------------------------------------------------- Cartesian Forces: Max 0.019742885 RMS 0.007853715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010307249 RMS 0.004542094 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04758 -0.00429 0.02001 0.02033 0.02135 Eigenvalues --- 0.02138 0.02201 0.02274 0.02396 0.02407 Eigenvalues --- 0.02435 0.02576 0.02603 0.02707 0.02777 Eigenvalues --- 0.04719 0.10021 0.14764 0.14946 0.15011 Eigenvalues --- 0.15746 0.15800 0.15844 0.15918 0.16000 Eigenvalues --- 0.16005 0.16270 0.20765 0.34001 0.34984 Eigenvalues --- 0.35246 0.35711 0.36222 0.36645 0.36673 Eigenvalues --- 0.36905 0.37015 0.37101 0.46247 0.48570 Eigenvalues --- 0.48793 0.508101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11380 0.00996 -0.04267 0.23588 0.00994 R6 R7 R8 R9 R10 1 -0.04179 0.23927 0.40002 -0.00587 0.14912 R11 R12 R13 R14 R15 1 0.13709 0.00526 0.27315 0.00242 0.00264 R16 R17 R18 R19 R20 1 -0.07414 0.09495 0.39866 -0.00523 0.13876 R21 R22 R23 R24 R25 1 0.15005 0.00521 0.26663 0.00222 0.00210 R26 A1 A2 A3 A4 1 0.09591 -0.03157 0.04113 -0.00970 -0.03220 A5 A6 A7 A8 A9 1 0.04254 -0.01034 0.05704 0.03469 0.00584 A10 A11 A12 A13 A14 1 0.00693 0.04586 0.04722 0.05663 0.03506 A15 A16 A17 A18 D1 1 0.00576 0.04858 0.04685 0.00594 0.00037 D2 D3 D4 D5 D6 1 0.00201 -0.00190 -0.00026 0.07380 -0.18447 D7 D8 D9 D10 D11 1 0.06890 -0.18938 -0.07300 0.18559 -0.06875 D12 D13 D14 D15 D16 1 0.18984 0.24000 -0.00303 0.00392 -0.23911 RFO step: Lambda0=1.068637334D-03 Lambda=-6.63838145D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.04839621 RMS(Int)= 0.00112369 Iteration 2 RMS(Cart)= 0.00118309 RMS(Int)= 0.00038662 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00038662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65184 -0.00071 0.00000 -0.02525 -0.02535 2.62648 R2 2.05709 0.00958 0.00000 0.01696 0.01696 2.07405 R3 2.61363 -0.00741 0.00000 -0.01364 -0.01337 2.60026 R4 5.22886 -0.00075 0.00000 -0.06275 -0.06338 5.16549 R5 2.05712 0.00957 0.00000 0.01669 0.01669 2.07382 R6 2.61422 -0.00798 0.00000 -0.01693 -0.01679 2.59743 R7 5.23566 -0.00115 0.00000 -0.11514 -0.11532 5.12034 R8 4.07989 0.00053 0.00000 -0.00967 -0.00943 4.07047 R9 2.05379 0.00901 0.00000 0.01717 0.01715 2.07094 R10 4.59576 0.00028 0.00000 -0.03130 -0.03094 4.56482 R11 4.62110 0.00004 0.00000 -0.03950 -0.03929 4.58180 R12 2.05086 0.01031 0.00000 0.01889 0.01902 2.06987 R13 4.97619 -0.00061 0.00000 -0.08379 -0.08376 4.89244 R14 2.05603 0.00822 0.00000 0.01414 0.01398 2.07001 R15 2.05244 0.00917 0.00000 0.01603 0.01594 2.06838 R16 2.61739 -0.00913 0.00000 -0.00926 -0.00916 2.60823 R17 4.47531 0.00114 0.00000 0.03862 0.03833 4.51364 R18 4.08526 0.00068 0.00000 -0.05977 -0.05960 4.02566 R19 2.05413 0.00870 0.00000 0.01529 0.01522 2.06935 R20 4.62529 -0.00016 0.00000 -0.08749 -0.08720 4.53809 R21 4.60323 0.00009 0.00000 -0.08752 -0.08739 4.51584 R22 2.05115 0.01022 0.00000 0.01705 0.01725 2.06840 R23 4.97951 -0.00040 0.00000 -0.11157 -0.11146 4.86805 R24 2.05221 0.00928 0.00000 0.01745 0.01732 2.06953 R25 2.05585 0.00829 0.00000 0.01579 0.01573 2.07158 R26 4.47882 0.00099 0.00000 0.01077 0.01031 4.48913 A1 2.06462 0.00014 0.00000 0.00735 0.00724 2.07186 A2 2.12491 -0.00228 0.00000 -0.01729 -0.01805 2.10686 A3 2.07292 0.00239 0.00000 0.01879 0.01871 2.09164 A4 2.06400 0.00036 0.00000 0.01093 0.01089 2.07489 A5 2.12562 -0.00263 0.00000 -0.02255 -0.02301 2.10260 A6 2.07311 0.00250 0.00000 0.01788 0.01792 2.09103 A7 2.08808 0.00088 0.00000 0.01034 0.00980 2.09788 A8 2.11721 0.00025 0.00000 0.00248 0.00184 2.11905 A9 1.99860 0.00051 0.00000 0.01037 0.00978 2.00839 A10 2.01234 -0.00063 0.00000 0.00732 0.00598 2.01833 A11 2.08626 0.00194 0.00000 0.01572 0.01471 2.10097 A12 2.08926 0.00161 0.00000 0.01326 0.01215 2.10140 A13 2.08888 0.00087 0.00000 0.00333 0.00312 2.09200 A14 2.11707 0.00023 0.00000 0.00156 0.00115 2.11822 A15 1.99827 0.00055 0.00000 0.01134 0.01105 2.00932 A16 2.09050 0.00144 0.00000 0.00377 0.00377 2.09428 A17 2.08741 0.00180 0.00000 0.00556 0.00544 2.09285 A18 2.01265 -0.00053 0.00000 0.00377 0.00354 2.01618 D1 0.00067 -0.00008 0.00000 -0.00653 -0.00654 -0.00586 D2 -2.92227 -0.00162 0.00000 -0.04190 -0.04174 -2.96401 D3 2.92212 0.00157 0.00000 0.04224 0.04187 2.96399 D4 -0.00082 0.00003 0.00000 0.00687 0.00667 0.00585 D5 -2.97740 0.00124 0.00000 0.01884 0.01899 -2.95840 D6 0.60431 -0.00321 0.00000 -0.04476 -0.04458 0.55973 D7 -0.05696 0.00262 0.00000 0.06641 0.06648 0.00952 D8 -2.75844 -0.00183 0.00000 0.00281 0.00291 -2.75553 D9 2.97865 -0.00142 0.00000 -0.02432 -0.02447 2.95418 D10 -0.60228 0.00308 0.00000 0.02125 0.02091 -0.58137 D11 0.05681 -0.00271 0.00000 -0.05899 -0.05909 -0.00227 D12 2.75907 0.00180 0.00000 -0.01342 -0.01371 2.74536 D13 2.66821 0.00649 0.00000 0.06006 0.06073 2.72894 D14 -0.00355 0.00017 0.00000 0.02788 0.02816 0.02461 D15 0.00292 -0.00019 0.00000 -0.02691 -0.02707 -0.02415 D16 -2.66884 -0.00651 0.00000 -0.05909 -0.05964 -2.72849 Item Value Threshold Converged? Maximum Force 0.010307 0.000450 NO RMS Force 0.004542 0.000300 NO Maximum Displacement 0.144435 0.001800 NO RMS Displacement 0.048749 0.001200 NO Predicted change in Energy=-2.799440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240314 -0.690740 -0.321349 2 6 0 -1.241799 0.699132 -0.320137 3 1 0 -1.794441 -1.217857 -1.108552 4 1 0 -1.791455 1.229302 -1.108250 5 6 0 -0.402698 -1.393369 0.514162 6 6 0 1.491819 -0.695425 -0.236426 7 1 0 -0.280822 -2.475358 0.389932 8 1 0 2.007875 -1.244178 0.558848 9 1 0 1.336508 -1.247265 -1.168822 10 6 0 -0.399601 1.396304 0.512870 11 6 0 1.466197 0.684535 -0.228958 12 1 0 -0.278695 2.477204 0.385677 13 1 0 1.312255 1.234297 -1.163521 14 1 0 1.984192 1.236614 0.563895 15 1 0 -0.128624 1.011438 1.501044 16 1 0 -0.120505 -1.004479 1.498478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389874 0.000000 3 H 1.097541 2.145194 0.000000 4 H 2.146982 1.097416 2.447160 0.000000 5 C 1.375997 2.403894 2.144983 3.382199 0.000000 6 C 2.733457 3.069930 3.439919 3.904426 2.153998 7 H 2.147418 3.391911 2.473419 4.272126 1.095895 8 H 3.410539 3.887088 4.151930 4.830344 2.415599 9 H 2.769105 3.340119 3.131666 3.990138 2.424587 10 C 2.399682 1.374499 3.377636 2.143170 2.789675 11 C 3.037288 2.709570 3.876149 3.417926 2.891830 12 H 3.385331 2.141794 4.264232 2.465263 3.874690 13 H 3.306151 2.742425 3.958237 3.104207 3.558134 14 H 3.859507 3.387834 4.806201 4.129362 3.551975 15 H 2.730272 2.157173 3.815061 3.101755 2.613838 16 H 2.159670 2.732573 3.105510 3.817968 1.095329 6 7 8 9 10 6 C 0.000000 7 H 2.588966 0.000000 8 H 1.095402 2.604318 0.000000 9 H 1.094537 2.560016 1.853534 0.000000 10 C 2.917919 3.875434 3.573542 3.581986 0.000000 11 C 1.380218 3.663335 2.152670 2.152212 2.130288 12 H 3.686097 4.952564 4.371164 4.347070 1.095053 13 H 2.148389 4.325812 3.097302 2.481687 2.401455 14 H 2.148423 4.351929 2.480910 3.097008 2.389681 15 H 2.925410 3.662715 3.246561 3.791640 1.094549 16 H 2.388514 1.848800 2.338880 3.048987 2.610188 11 12 13 14 15 11 C 0.000000 12 H 2.576061 0.000000 13 H 1.095146 2.544790 0.000000 14 H 1.096233 2.586791 1.853502 0.000000 15 H 2.375547 1.847981 3.037385 2.322271 0.000000 16 H 2.890403 3.658616 3.761803 3.213362 2.015935 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 1.210277 0.760317 -0.299563 2 6 0 1.289778 -0.627281 -0.300061 3 1 0 1.745207 1.319320 -1.077998 4 1 0 1.879622 -1.124144 -1.080788 5 6 0 0.322592 1.413109 0.524601 6 6 0 -1.518749 0.611485 -0.254224 7 1 0 0.141959 2.486805 0.399966 8 1 0 -2.076195 1.128773 0.534174 9 1 0 -1.381261 1.173089 -1.183584 10 6 0 0.476150 -1.372333 0.519788 11 6 0 -1.415797 -0.764874 -0.248105 12 1 0 0.417967 -2.458050 0.389510 13 1 0 -1.217795 -1.303207 -1.181024 14 1 0 -1.913337 -1.346784 0.536472 15 1 0 0.169795 -1.005315 1.504411 16 1 0 0.048539 1.006970 1.504240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4296748 3.8188931 2.4666180 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 125.2982657463 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= 0.728D+00 DiagD=T ESCF= 100.574251 Diff= 0.962D+02 RMSDP= 0.243D+00. It= 2 PL= 0.458D-01 DiagD=T ESCF= 19.938844 Diff=-0.806D+02 RMSDP= 0.454D-01. It= 3 PL= 0.253D-01 DiagD=F ESCF= 6.040194 Diff=-0.139D+02 RMSDP= 0.417D-01. It= 4 PL= 0.592D-02 DiagD=F ESCF= -0.784272 Diff=-0.682D+01 RMSDP= 0.696D-02. It= 5 PL= 0.466D-02 DiagD=F ESCF= 3.116976 Diff= 0.390D+01 RMSDP= 0.318D-02. It= 6 PL= 0.160D-02 DiagD=F ESCF= 3.059431 Diff=-0.575D-01 RMSDP= 0.167D-02. It= 7 PL= 0.490D-03 DiagD=F ESCF= 3.047166 Diff=-0.123D-01 RMSDP= 0.555D-03. It= 8 PL= 0.216D-03 DiagD=F ESCF= 3.049045 Diff= 0.188D-02 RMSDP= 0.374D-03. It= 9 PL= 0.142D-03 DiagD=F ESCF= 3.048393 Diff=-0.652D-03 RMSDP= 0.666D-03. It= 10 PL= 0.629D-04 DiagD=F ESCF= 3.046996 Diff=-0.140D-02 RMSDP= 0.124D-03. 4-point extrapolation. It= 11 PL= 0.310D-04 DiagD=F ESCF= 3.047685 Diff= 0.689D-03 RMSDP= 0.648D-04. It= 12 PL= 0.154D-04 DiagD=F ESCF= 3.047769 Diff= 0.837D-04 RMSDP= 0.830D-04. It= 13 PL= 0.864D-05 DiagD=F ESCF= 3.047641 Diff=-0.128D-03 RMSDP= 0.276D-04. It= 14 PL= 0.564D-05 DiagD=F ESCF= 3.047646 Diff= 0.470D-05 RMSDP= 0.183D-04. 3-point extrapolation. It= 15 PL= 0.428D-05 DiagD=F ESCF= 3.047644 Diff=-0.159D-05 RMSDP= 0.394D-04. It= 16 PL= 0.194D-04 DiagD=F ESCF= 3.047643 Diff=-0.126D-05 RMSDP= 0.202D-04. It= 17 PL= 0.730D-05 DiagD=F ESCF= 3.047645 Diff= 0.240D-05 RMSDP= 0.172D-04. It= 18 PL= 0.469D-05 DiagD=F ESCF= 3.047644 Diff=-0.137D-05 RMSDP= 0.352D-04. It= 19 PL= 0.331D-05 DiagD=F ESCF= 3.047640 Diff=-0.374D-05 RMSDP= 0.474D-05. 4-point extrapolation. It= 20 PL= 0.188D-05 DiagD=F ESCF= 3.047642 Diff= 0.220D-05 RMSDP= 0.204D-05. It= 21 PL= 0.460D-06 DiagD=F ESCF= 3.047642 Diff= 0.181D-06 RMSDP= 0.211D-05. It= 22 PL= 0.377D-06 DiagD=F ESCF= 3.047642 Diff=-0.217D-06 RMSDP= 0.974D-06. It= 23 PL= 0.219D-06 DiagD=F ESCF= 3.047642 Diff=-0.134D-08 RMSDP= 0.683D-06. 3-point extrapolation. It= 24 PL= 0.170D-06 DiagD=F ESCF= 3.047642 Diff=-0.221D-08 RMSDP= 0.149D-05. It= 25 PL= 0.756D-06 DiagD=F ESCF= 3.047642 Diff=-0.170D-08 RMSDP= 0.750D-06. It= 26 PL= 0.278D-06 DiagD=F ESCF= 3.047642 Diff= 0.326D-08 RMSDP= 0.641D-06. It= 27 PL= 0.177D-06 DiagD=F ESCF= 3.047642 Diff=-0.190D-08 RMSDP= 0.130D-05. It= 28 PL= 0.128D-06 DiagD=F ESCF= 3.047642 Diff=-0.511D-08 RMSDP= 0.179D-06. 4-point extrapolation. It= 29 PL= 0.632D-07 DiagD=F ESCF= 3.047642 Diff= 0.297D-08 RMSDP= 0.781D-07. Energy= 0.112000978262 NIter= 30. Dipole moment= -0.204608 -0.016297 0.053736 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074234 -0.014112330 0.000852069 2 6 -0.000416276 0.011568804 -0.000824888 3 1 -0.001610558 -0.001623102 -0.002320380 4 1 -0.001899510 0.001378938 -0.002371906 5 6 -0.003706035 -0.005658152 -0.001153873 6 6 0.000473593 0.009383342 0.000148985 7 1 0.000126414 -0.002101780 0.000128086 8 1 0.000646106 -0.001600330 0.002158713 9 1 -0.000866964 -0.001708833 -0.002253236 10 6 -0.004205801 0.006664104 0.000853734 11 6 0.007094251 -0.008644560 -0.001940254 12 1 0.000715028 0.003060238 0.000287817 13 1 -0.000978208 0.001852870 -0.002334753 14 1 0.000652986 0.001758453 0.002181079 15 1 0.002101618 -0.000498060 0.003727030 16 1 0.001947590 0.000280398 0.002861776 ------------------------------------------------------------------- Cartesian Forces: Max 0.014112330 RMS 0.003986650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018702563 RMS 0.003361113 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04360 -0.00339 0.01391 0.02072 0.02133 Eigenvalues --- 0.02137 0.02164 0.02280 0.02377 0.02399 Eigenvalues --- 0.02400 0.02513 0.02546 0.02642 0.02782 Eigenvalues --- 0.04783 0.11446 0.14947 0.14992 0.15138 Eigenvalues --- 0.15780 0.15850 0.15893 0.15991 0.16002 Eigenvalues --- 0.16041 0.16441 0.20911 0.34089 0.34903 Eigenvalues --- 0.35574 0.35681 0.36288 0.36626 0.36673 Eigenvalues --- 0.36829 0.36996 0.37106 0.46201 0.48644 Eigenvalues --- 0.48843 0.522381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05900 0.00908 -0.05556 0.25810 0.00877 R6 R7 R8 R9 R10 1 -0.06439 0.21171 0.40106 0.00199 0.17110 R11 R12 R13 R14 R15 1 0.15831 0.00381 0.22009 0.00092 0.00125 R16 R17 R18 R19 R20 1 -0.07092 0.12140 0.38568 -0.00293 0.11643 R21 R22 R23 R24 R25 1 0.13390 0.00144 0.23814 0.00392 0.00333 R26 A1 A2 A3 A4 1 0.10386 -0.01745 0.01251 0.00824 -0.01048 A5 A6 A7 A8 A9 1 0.00180 0.01011 0.05202 0.02364 0.00890 A10 A11 A12 A13 A14 1 0.00236 0.04793 0.04916 0.04909 0.02480 A15 A16 A17 A18 D1 1 0.01342 0.04133 0.04079 0.00711 -0.00883 D2 D3 D4 D5 D6 1 -0.01874 0.01375 0.00385 0.04014 -0.22648 D7 D8 D9 D10 D11 1 0.06048 -0.20614 -0.05613 0.20582 -0.06397 D12 D13 D14 D15 D16 1 0.19798 0.26431 0.03112 -0.03267 -0.26586 RFO step: Lambda0=5.448723874D-04 Lambda=-4.04007699D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.242 Iteration 1 RMS(Cart)= 0.02868817 RMS(Int)= 0.00087647 Iteration 2 RMS(Cart)= 0.00091786 RMS(Int)= 0.00042011 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00042011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62648 0.01870 0.00000 0.00287 0.00269 2.62917 R2 2.07405 0.00326 0.00000 0.00159 0.00159 2.07564 R3 2.60026 0.00315 0.00000 -0.00596 -0.00598 2.59427 R4 5.16549 -0.00142 0.00000 -0.09749 -0.09753 5.06796 R5 2.07382 0.00332 0.00000 0.00246 0.00246 2.07628 R6 2.59743 0.00671 0.00000 0.00236 0.00242 2.59985 R7 5.12034 0.00120 0.00000 0.06017 0.05985 5.18019 R8 4.07047 0.00290 0.00000 -0.08857 -0.08846 3.98201 R9 2.07094 -0.00120 0.00000 -0.00085 -0.00098 2.06996 R10 4.56482 -0.00159 0.00000 -0.10292 -0.10297 4.46185 R11 4.58180 -0.00163 0.00000 -0.09013 -0.09013 4.49168 R12 2.06987 0.00369 0.00000 -0.00046 -0.00040 2.06947 R13 4.89244 0.00570 0.00000 -0.07855 -0.07832 4.81412 R14 2.07001 0.00339 0.00000 0.00393 0.00395 2.07396 R15 2.06838 0.00365 0.00000 0.00362 0.00362 2.07199 R16 2.60823 -0.00159 0.00000 -0.00351 -0.00332 2.60491 R17 4.51364 -0.00120 0.00000 -0.03806 -0.03819 4.47545 R18 4.02566 0.00207 0.00000 0.08678 0.08678 4.11244 R19 2.06935 0.00071 0.00000 0.00344 0.00328 2.07263 R20 4.53809 0.00015 0.00000 0.05929 0.05935 4.59745 R21 4.51584 -0.00014 0.00000 0.07458 0.07470 4.59054 R22 2.06840 0.00416 0.00000 0.00538 0.00545 2.07385 R23 4.86805 0.00403 0.00000 0.04604 0.04632 4.91437 R24 2.06953 0.00299 0.00000 -0.00013 -0.00015 2.06937 R25 2.07158 0.00284 0.00000 -0.00084 -0.00089 2.07069 R26 4.48913 -0.00023 0.00000 0.04860 0.04842 4.53755 A1 2.07186 -0.00103 0.00000 0.00411 0.00427 2.07613 A2 2.10686 0.00149 0.00000 -0.00500 -0.00545 2.10140 A3 2.09164 -0.00072 0.00000 -0.00101 -0.00082 2.09082 A4 2.07489 -0.00230 0.00000 -0.00657 -0.00646 2.06843 A5 2.10260 0.00366 0.00000 0.00881 0.00816 2.11076 A6 2.09103 -0.00152 0.00000 0.00226 0.00242 2.09345 A7 2.09788 0.00186 0.00000 -0.00929 -0.00923 2.08865 A8 2.11905 0.00093 0.00000 0.00108 0.00099 2.12004 A9 2.00839 -0.00152 0.00000 0.00352 0.00346 2.01185 A10 2.01833 0.00016 0.00000 -0.00286 -0.00359 2.01474 A11 2.10097 -0.00029 0.00000 -0.01021 -0.01092 2.09005 A12 2.10140 -0.00036 0.00000 -0.00923 -0.00989 2.09152 A13 2.09200 0.00189 0.00000 0.01447 0.01421 2.10620 A14 2.11822 0.00115 0.00000 0.00277 0.00232 2.12054 A15 2.00932 -0.00176 0.00000 -0.00053 -0.00095 2.00837 A16 2.09428 0.00052 0.00000 0.01482 0.01335 2.10762 A17 2.09285 0.00041 0.00000 0.01664 0.01520 2.10805 A18 2.01618 -0.00041 0.00000 0.00583 0.00424 2.02042 D1 -0.00586 0.00057 0.00000 0.02035 0.02030 0.01444 D2 -2.96401 0.00168 0.00000 -0.00775 -0.00754 -2.97154 D3 2.96399 -0.00126 0.00000 0.00769 0.00748 2.97148 D4 0.00585 -0.00015 0.00000 -0.02040 -0.02036 -0.01451 D5 -2.95840 0.00487 0.00000 0.01847 0.01870 -2.93970 D6 0.55973 0.00121 0.00000 0.03244 0.03259 0.59232 D7 0.00952 0.00299 0.00000 0.00616 0.00627 0.01578 D8 -2.75553 -0.00066 0.00000 0.02013 0.02015 -2.73538 D9 2.95418 -0.00356 0.00000 -0.00616 -0.00648 2.94770 D10 -0.58137 -0.00015 0.00000 0.04332 0.04318 -0.53820 D11 -0.00227 -0.00236 0.00000 -0.03360 -0.03380 -0.03607 D12 2.74536 0.00105 0.00000 0.01588 0.01585 2.76122 D13 2.72894 -0.00002 0.00000 0.01250 0.01288 2.74182 D14 0.02461 -0.00126 0.00000 -0.08563 -0.08581 -0.06120 D15 -0.02415 0.00141 0.00000 0.07959 0.07974 0.05558 D16 -2.72849 0.00017 0.00000 -0.01854 -0.01896 -2.74744 Item Value Threshold Converged? Maximum Force 0.018703 0.000450 NO RMS Force 0.003361 0.000300 NO Maximum Displacement 0.100967 0.001800 NO RMS Displacement 0.028696 0.001200 NO Predicted change in Energy=-9.260274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233795 -0.702229 -0.320687 2 6 0 -1.234266 0.689064 -0.324251 3 1 0 -1.780128 -1.236164 -1.109914 4 1 0 -1.794849 1.211329 -1.111761 5 6 0 -0.392954 -1.394535 0.514995 6 6 0 1.446344 -0.682734 -0.227005 7 1 0 -0.261150 -2.473456 0.379325 8 1 0 1.962752 -1.242352 0.563337 9 1 0 1.283078 -1.230930 -1.162435 10 6 0 -0.408902 1.398801 0.517068 11 6 0 1.505692 0.694383 -0.240566 12 1 0 -0.276545 2.480140 0.390053 13 1 0 1.340059 1.252965 -1.167775 14 1 0 2.014828 1.241668 0.560652 15 1 0 -0.118399 1.007046 1.500176 16 1 0 -0.131874 -1.012840 1.507679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391297 0.000000 3 H 1.098383 2.149821 0.000000 4 H 2.145293 1.098720 2.447538 0.000000 5 C 1.372831 2.398650 2.142349 3.376710 0.000000 6 C 2.681847 3.012799 3.390566 3.856890 2.107189 7 H 2.138528 3.382825 2.460898 4.260658 1.095376 8 H 3.360229 3.839154 4.099873 4.790205 2.361112 9 H 2.706051 3.275050 3.063661 3.929482 2.376893 10 C 2.407615 1.375780 3.386794 2.146876 2.793383 11 C 3.075993 2.741241 3.908886 3.452504 2.922209 12 H 3.398374 2.153001 4.280371 2.484064 3.878436 13 H 3.341416 2.767068 3.991826 3.135684 3.583895 14 H 3.887035 3.412482 4.830334 4.160711 3.570584 15 H 2.735191 2.162130 3.821767 3.110374 2.610279 16 H 2.157228 2.732712 3.101356 3.817575 1.095115 6 7 8 9 10 6 C 0.000000 7 H 2.547520 0.000000 8 H 1.097492 2.548571 0.000000 9 H 1.096451 2.511082 1.854825 0.000000 10 C 2.885892 3.877522 3.550010 3.549509 0.000000 11 C 1.378461 3.679836 2.146183 2.146213 2.176209 12 H 3.654159 4.953631 4.347576 4.314474 1.096788 13 H 2.154825 4.340921 3.100177 2.484554 2.432864 14 H 2.155667 4.360631 2.484567 3.101327 2.429209 15 H 2.878703 3.659314 3.204473 3.749957 1.097435 16 H 2.368306 1.850215 2.309094 3.029714 2.621844 11 12 13 14 15 11 C 0.000000 12 H 2.600573 0.000000 13 H 1.095064 2.558553 0.000000 14 H 1.095760 2.610231 1.855505 0.000000 15 H 2.401169 1.851320 3.050497 2.342735 0.000000 16 H 2.941529 3.670276 3.802435 3.253920 2.019945 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 -1.296344 -0.603368 -0.300012 2 6 0 -1.188753 0.783761 -0.302400 3 1 0 -1.894029 -1.091679 -1.081530 4 1 0 -1.718543 1.349560 -1.081103 5 6 0 -0.499681 -1.360562 0.522576 6 6 0 1.378290 -0.792329 -0.245915 7 1 0 -0.454119 -2.446190 0.384068 8 1 0 1.861182 -1.391942 0.536242 9 1 0 1.159221 -1.324327 -1.179292 10 6 0 -0.298486 1.425562 0.527231 11 6 0 1.544265 0.576039 -0.259194 12 1 0 -0.084377 2.493600 0.399183 13 1 0 1.408961 1.147640 -1.183386 14 1 0 2.106082 1.080526 0.534875 15 1 0 -0.024920 1.010472 1.505611 16 1 0 -0.195203 -1.002274 1.511616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4201982 3.8375603 2.4745536 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 125.3747359067 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= 0.728D+00 DiagD=T ESCF= 101.516502 Diff= 0.972D+02 RMSDP= 0.243D+00. It= 2 PL= 0.447D-01 DiagD=T ESCF= 19.994982 Diff=-0.815D+02 RMSDP= 0.456D-01. It= 3 PL= 0.251D-01 DiagD=F ESCF= 6.046887 Diff=-0.139D+02 RMSDP= 0.400D-01. It= 4 PL= 0.607D-02 DiagD=F ESCF= -0.360559 Diff=-0.641D+01 RMSDP= 0.643D-02. It= 5 PL= 0.443D-02 DiagD=F ESCF= 3.116073 Diff= 0.348D+01 RMSDP= 0.292D-02. It= 6 PL= 0.147D-02 DiagD=F ESCF= 3.068516 Diff=-0.476D-01 RMSDP= 0.166D-02. It= 7 PL= 0.618D-03 DiagD=F ESCF= 3.056813 Diff=-0.117D-01 RMSDP= 0.604D-03. It= 8 PL= 0.322D-03 DiagD=F ESCF= 3.058151 Diff= 0.134D-02 RMSDP= 0.416D-03. It= 9 PL= 0.204D-03 DiagD=F ESCF= 3.057345 Diff=-0.806D-03 RMSDP= 0.791D-03. It= 10 PL= 0.850D-04 DiagD=F ESCF= 3.055413 Diff=-0.193D-02 RMSDP= 0.127D-03. 4-point extrapolation. It= 11 PL= 0.597D-04 DiagD=F ESCF= 3.056455 Diff= 0.104D-02 RMSDP= 0.609D-04. It= 12 PL= 0.149D-04 DiagD=F ESCF= 3.056555 Diff= 0.997D-04 RMSDP= 0.668D-04. It= 13 PL= 0.100D-04 DiagD=F ESCF= 3.056421 Diff=-0.134D-03 RMSDP= 0.276D-04. It= 14 PL= 0.670D-05 DiagD=F ESCF= 3.056421 Diff= 0.645D-06 RMSDP= 0.190D-04. 3-point extrapolation. It= 15 PL= 0.499D-05 DiagD=F ESCF= 3.056420 Diff=-0.170D-05 RMSDP= 0.409D-04. It= 16 PL= 0.203D-04 DiagD=F ESCF= 3.056418 Diff=-0.138D-05 RMSDP= 0.209D-04. It= 17 PL= 0.681D-05 DiagD=F ESCF= 3.056421 Diff= 0.262D-05 RMSDP= 0.179D-04. It= 18 PL= 0.492D-05 DiagD=F ESCF= 3.056419 Diff=-0.148D-05 RMSDP= 0.334D-04. It= 19 PL= 0.393D-05 DiagD=F ESCF= 3.056416 Diff=-0.345D-05 RMSDP= 0.552D-05. 4-point extrapolation. It= 20 PL= 0.244D-05 DiagD=F ESCF= 3.056418 Diff= 0.182D-05 RMSDP= 0.271D-05. It= 21 PL= 0.687D-06 DiagD=F ESCF= 3.056418 Diff= 0.199D-06 RMSDP= 0.299D-05. It= 22 PL= 0.519D-06 DiagD=F ESCF= 3.056418 Diff=-0.265D-06 RMSDP= 0.126D-05. It= 23 PL= 0.320D-06 DiagD=F ESCF= 3.056418 Diff= 0.357D-09 RMSDP= 0.871D-06. 3-point extrapolation. It= 24 PL= 0.231D-06 DiagD=F ESCF= 3.056418 Diff=-0.358D-08 RMSDP= 0.184D-05. It= 25 PL= 0.931D-06 DiagD=F ESCF= 3.056418 Diff=-0.304D-08 RMSDP= 0.964D-06. It= 26 PL= 0.316D-06 DiagD=F ESCF= 3.056418 Diff= 0.576D-08 RMSDP= 0.829D-06. It= 27 PL= 0.229D-06 DiagD=F ESCF= 3.056418 Diff=-0.316D-08 RMSDP= 0.150D-05. It= 28 PL= 0.178D-06 DiagD=F ESCF= 3.056418 Diff=-0.702D-08 RMSDP= 0.264D-06. 4-point extrapolation. It= 29 PL= 0.108D-06 DiagD=F ESCF= 3.056418 Diff= 0.357D-08 RMSDP= 0.134D-06. It= 30 PL= 0.522D-07 DiagD=F ESCF= 3.056418 Diff= 0.410D-09 RMSDP= 0.158D-06. It= 31 PL= 0.370D-07 DiagD=F ESCF= 3.056418 Diff=-0.580D-09 RMSDP= 0.601D-07. Energy= 0.112323484235 NIter= 32. Dipole moment= 0.197452 -0.029292 0.057625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002195489 -0.009493601 -0.001831169 2 6 -0.001256729 0.015387673 0.002026652 3 1 -0.001446687 -0.000798227 -0.002083135 4 1 -0.000698078 0.001425278 -0.001976897 5 6 -0.004773706 -0.007891466 0.002479880 6 6 0.011989137 0.007288561 -0.003405982 7 1 0.000293091 -0.003368167 0.000967360 8 1 0.001060114 -0.001477487 0.001714385 9 1 -0.000362277 -0.001506506 -0.002199919 10 6 -0.003035268 0.004418628 -0.001709556 11 6 -0.002696967 -0.008072271 0.001318753 12 1 -0.000816040 0.001145438 0.000203124 13 1 -0.000216777 0.001189549 -0.001808762 14 1 0.000773729 0.001063995 0.001483697 15 1 0.001500148 0.000273025 0.001267460 16 1 0.001881797 0.000415579 0.003554109 ------------------------------------------------------------------- Cartesian Forces: Max 0.015387673 RMS 0.004124597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017619402 RMS 0.003362860 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04254 0.00181 0.00923 0.02116 0.02133 Eigenvalues --- 0.02140 0.02236 0.02337 0.02378 0.02397 Eigenvalues --- 0.02401 0.02485 0.02558 0.02750 0.02933 Eigenvalues --- 0.06281 0.11603 0.14931 0.14982 0.15237 Eigenvalues --- 0.15795 0.15855 0.15911 0.15998 0.16032 Eigenvalues --- 0.16052 0.16438 0.21201 0.34126 0.34900 Eigenvalues --- 0.35624 0.35699 0.36520 0.36629 0.36679 Eigenvalues --- 0.36826 0.36999 0.37130 0.46220 0.48629 Eigenvalues --- 0.49538 0.524441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05373 0.00888 -0.06291 0.22294 0.00896 R6 R7 R8 R9 R10 1 -0.06095 0.23922 0.38389 -0.00006 0.14209 R11 R12 R13 R14 R15 1 0.12721 0.00221 0.21614 0.00237 0.00288 R16 R17 R18 R19 R20 1 -0.07146 0.11176 0.40337 0.00043 0.14197 R21 R22 R23 R24 R25 1 0.15970 0.00319 0.22850 0.00243 0.00186 R26 A1 A2 A3 A4 1 0.11950 -0.01136 0.00297 0.01103 -0.01308 A5 A6 A7 A8 A9 1 0.00460 0.01132 0.04953 0.02439 0.01337 A10 A11 A12 A13 A14 1 0.00997 0.04591 0.04662 0.04968 0.02071 A15 A16 A17 A18 D1 1 0.00870 0.04232 0.04185 -0.00142 0.00131 D2 D3 D4 D5 D6 1 -0.02047 0.01880 -0.00297 0.04641 -0.21746 D7 D8 D9 D10 D11 1 0.06168 -0.20219 -0.04923 0.22673 -0.06915 D12 D13 D14 D15 D16 1 0.20681 0.27183 -0.01617 0.01598 -0.27201 RFO step: Lambda0=6.136024261D-04 Lambda=-3.79449077D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.05949807 RMS(Int)= 0.00192788 Iteration 2 RMS(Cart)= 0.00171335 RMS(Int)= 0.00041315 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00041315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62917 0.01762 0.00000 0.04120 0.04110 2.67027 R2 2.07564 0.00260 0.00000 0.00598 0.00598 2.08162 R3 2.59427 0.00871 0.00000 0.01505 0.01500 2.60927 R4 5.06796 0.00342 0.00000 -0.03158 -0.03150 5.03645 R5 2.07628 0.00245 0.00000 0.00552 0.00552 2.08180 R6 2.59985 0.00042 0.00000 0.00493 0.00491 2.60476 R7 5.18019 -0.00222 0.00000 -0.12433 -0.12446 5.05573 R8 3.98201 0.00208 0.00000 0.00912 0.00899 3.99100 R9 2.06996 0.00111 0.00000 0.00233 0.00214 2.07210 R10 4.46185 0.00114 0.00000 -0.02992 -0.03005 4.43180 R11 4.49168 0.00162 0.00000 -0.02341 -0.02314 4.46854 R12 2.06947 0.00366 0.00000 0.00962 0.00992 2.07939 R13 4.81412 0.00364 0.00000 -0.05313 -0.05280 4.76132 R14 2.07396 0.00197 0.00000 0.00251 0.00257 2.07653 R15 2.07199 0.00193 0.00000 0.00280 0.00268 2.07467 R16 2.60491 -0.00090 0.00000 -0.00782 -0.00772 2.59720 R17 4.47545 0.00035 0.00000 0.02307 0.02242 4.49787 R18 4.11244 0.00340 0.00000 -0.04600 -0.04553 4.06691 R19 2.07263 -0.00264 0.00000 -0.00175 -0.00164 2.07099 R20 4.59745 -0.00213 0.00000 -0.10812 -0.10857 4.48887 R21 4.59054 -0.00206 0.00000 -0.11123 -0.11129 4.47925 R22 2.07385 0.00221 0.00000 0.00581 0.00554 2.07939 R23 4.91437 0.00645 0.00000 -0.03118 -0.03138 4.88299 R24 2.06937 0.00313 0.00000 0.00573 0.00592 2.07529 R25 2.07069 0.00289 0.00000 0.00560 0.00563 2.07631 R26 4.53755 -0.00183 0.00000 -0.02003 -0.01942 4.51813 A1 2.07613 -0.00304 0.00000 -0.02138 -0.02153 2.05460 A2 2.10140 0.00485 0.00000 0.03987 0.03957 2.14098 A3 2.09082 -0.00191 0.00000 -0.01357 -0.01356 2.07726 A4 2.06843 -0.00023 0.00000 -0.01303 -0.01285 2.05558 A5 2.11076 0.00036 0.00000 0.02799 0.02771 2.13848 A6 2.09345 -0.00045 0.00000 -0.01404 -0.01399 2.07946 A7 2.08865 0.00199 0.00000 0.01488 0.01439 2.10304 A8 2.12004 0.00102 0.00000 0.01081 0.01001 2.13005 A9 2.01185 -0.00193 0.00000 -0.00476 -0.00542 2.00643 A10 2.01474 -0.00075 0.00000 0.00299 0.00174 2.01648 A11 2.09005 0.00073 0.00000 0.01562 0.01435 2.10441 A12 2.09152 0.00101 0.00000 0.01543 0.01445 2.10597 A13 2.10620 0.00123 0.00000 0.00071 0.00047 2.10668 A14 2.12054 0.00093 0.00000 0.01033 0.01030 2.13083 A15 2.00837 -0.00121 0.00000 -0.00140 -0.00156 2.00681 A16 2.10762 -0.00069 0.00000 -0.00339 -0.00376 2.10386 A17 2.10805 -0.00068 0.00000 -0.00392 -0.00398 2.10407 A18 2.02042 0.00041 0.00000 -0.00015 -0.00017 2.02025 D1 0.01444 -0.00123 0.00000 -0.01407 -0.01370 0.00074 D2 -2.97154 0.00115 0.00000 -0.01945 -0.01891 -2.99045 D3 2.97148 -0.00205 0.00000 0.01469 0.01510 2.98658 D4 -0.01451 0.00033 0.00000 0.00931 0.00989 -0.00462 D5 -2.93970 0.00246 0.00000 0.05808 0.05832 -2.88138 D6 0.59232 -0.00035 0.00000 -0.00346 -0.00313 0.58919 D7 0.01578 0.00152 0.00000 0.08632 0.08674 0.10252 D8 -2.73538 -0.00129 0.00000 0.02479 0.02529 -2.71009 D9 2.94770 -0.00507 0.00000 -0.07099 -0.07096 2.87674 D10 -0.53820 -0.00199 0.00000 -0.03787 -0.03745 -0.57565 D11 -0.03607 -0.00268 0.00000 -0.07661 -0.07641 -0.11249 D12 2.76122 0.00040 0.00000 -0.04349 -0.04290 2.71832 D13 2.74182 -0.00061 0.00000 0.02820 0.02810 2.76992 D14 -0.06120 0.00262 0.00000 0.05424 0.05451 -0.00669 D15 0.05558 -0.00289 0.00000 -0.05668 -0.05725 -0.00167 D16 -2.74744 0.00034 0.00000 -0.03064 -0.03083 -2.77828 Item Value Threshold Converged? Maximum Force 0.017619 0.000450 NO RMS Force 0.003363 0.000300 NO Maximum Displacement 0.214942 0.001800 NO RMS Displacement 0.059044 0.001200 NO Predicted change in Energy=-1.691203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205387 -0.699064 -0.313043 2 6 0 -1.217206 0.713933 -0.314297 3 1 0 -1.774637 -1.216930 -1.101188 4 1 0 -1.795377 1.221797 -1.102587 5 6 0 -0.377966 -1.436753 0.510188 6 6 0 1.458535 -0.703496 -0.231383 7 1 0 -0.214249 -2.504533 0.322112 8 1 0 1.960440 -1.267546 0.566999 9 1 0 1.282977 -1.256757 -1.163261 10 6 0 -0.406135 1.462602 0.511284 11 6 0 1.456202 0.670841 -0.221125 12 1 0 -0.251788 2.531429 0.324659 13 1 0 1.280024 1.235544 -1.146388 14 1 0 1.950879 1.224200 0.589007 15 1 0 -0.121772 1.120789 1.517816 16 1 0 -0.104646 -1.095901 1.520099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413047 0.000000 3 H 1.101546 2.158277 0.000000 4 H 2.158975 1.101639 2.438815 0.000000 5 C 1.380768 2.451439 2.143722 3.417306 0.000000 6 C 2.665177 3.029121 3.387267 3.879909 2.111949 7 H 2.155341 3.430665 2.473563 4.291301 1.096507 8 H 3.334682 3.847126 4.090992 4.805258 2.345208 9 H 2.688094 3.294735 3.058503 3.952615 2.364648 10 C 2.447676 1.378377 3.413613 2.143026 2.899492 11 C 2.994853 2.675379 3.844023 3.413692 2.888069 12 H 3.428134 2.154898 4.289791 2.476860 3.974520 13 H 3.257982 2.683396 3.917605 3.075744 3.554483 14 H 3.804557 3.333631 4.763964 4.110466 3.537005 15 H 2.799666 2.173049 3.880216 3.110895 2.760792 16 H 2.174746 2.806831 3.110413 3.887001 1.100366 6 7 8 9 10 6 C 0.000000 7 H 2.519582 0.000000 8 H 1.098851 2.513837 0.000000 9 H 1.097868 2.450502 1.858191 0.000000 10 C 2.953054 3.976275 3.613515 3.612770 0.000000 11 C 1.374377 3.628844 2.152380 2.152501 2.152117 12 H 3.701233 5.036102 4.402827 4.349685 1.095921 13 H 2.151506 4.286900 3.108716 2.492359 2.375409 14 H 2.152082 4.320007 2.491862 3.109933 2.370315 15 H 2.980785 3.818536 3.308142 3.848924 1.100366 16 H 2.380169 1.852412 2.280887 3.025194 2.766684 11 12 13 14 15 11 C 0.000000 12 H 2.583969 0.000000 13 H 1.098198 2.487920 0.000000 14 H 1.098738 2.574969 1.860583 0.000000 15 H 2.390893 1.852143 3.012670 2.273601 0.000000 16 H 2.930783 3.822074 3.803039 3.236509 2.216757 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 0.705354 1.219243 -0.284075 2 6 0 1.423773 0.002486 -0.292950 3 1 0 0.949885 1.964313 -1.057689 4 1 0 2.190106 -0.135559 -1.072236 5 6 0 -0.392333 1.430766 0.526396 6 6 0 -1.602931 -0.112751 -0.256121 7 1 0 -1.066382 2.275523 0.341000 8 1 0 -2.331586 0.111971 0.535103 9 1 0 -1.714660 0.467853 -1.181178 10 6 0 1.085140 -1.064012 0.511931 11 6 0 -0.912265 -1.300979 -0.253464 12 1 0 1.490013 -2.063435 0.316288 13 1 0 -0.463247 -1.687561 -1.178114 14 1 0 -1.074808 -2.039730 0.543438 15 1 0 0.653036 -0.925715 1.514410 16 1 0 -0.472788 0.983821 1.528679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2668422 3.9389805 2.4565722 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 125.0156491245 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= 0.735D+00 DiagD=T ESCF= 109.023830 Diff= 0.105D+03 RMSDP= 0.243D+00. It= 2 PL= 0.888D-01 DiagD=T ESCF= 27.869781 Diff=-0.812D+02 RMSDP= 0.462D-01. It= 3 PL= 0.111D+00 DiagD=F ESCF= 14.737266 Diff=-0.131D+02 RMSDP= 0.435D-01. It= 4 PL= 0.201D+00 DiagD=F ESCF= 7.669932 Diff=-0.707D+01 RMSDP= 0.337D-01. It= 5 PL= 0.175D+00 DiagD=F ESCF= 8.509392 Diff= 0.839D+00 RMSDP= 0.541D-01. It= 6 PL= 0.745D+00 DiagD=F ESCF= 4.024121 Diff=-0.449D+01 RMSDP= 0.104D+00. It= 7 PL= 0.549D+00 DiagD=F ESCF= -2.517218 Diff=-0.654D+01 RMSDP= 0.506D-01. It= 8 PL= 0.196D+00 DiagD=F ESCF= 9.060494 Diff= 0.116D+02 RMSDP= 0.551D-01. It= 9 PL= 0.273D+00 DiagD=F ESCF= 4.169777 Diff=-0.489D+01 RMSDP= 0.949D-01. It= 10 PL= 0.165D+00 DiagD=F ESCF= 0.066122 Diff=-0.410D+01 RMSDP= 0.360D-01. It= 11 PL= 0.320D+00 DiagD=F ESCF= 6.715917 Diff= 0.665D+01 RMSDP= 0.530D-01. It= 12 PL= 0.111D+00 DiagD=F ESCF= 3.412171 Diff=-0.330D+01 RMSDP= 0.404D-01. It= 13 PL= 0.402D+00 DiagD=F ESCF= 3.416835 Diff= 0.466D-02 RMSDP= 0.484D-01. It= 14 PL= 0.250D+00 DiagD=F ESCF= 3.437796 Diff= 0.210D-01 RMSDP= 0.487D-01. It= 15 PL= 0.393D+00 DiagD=F ESCF= 5.712379 Diff= 0.227D+01 RMSDP= 0.870D-01. It= 16 PL= 0.566D+00 DiagD=F ESCF= -4.051977 Diff=-0.976D+01 RMSDP= 0.639D-01. It= 17 PL= 0.167D+00 DiagD=F ESCF= 8.420180 Diff= 0.125D+02 RMSDP= 0.542D-01. It= 18 PL= 0.282D+00 DiagD=F ESCF= 3.767132 Diff=-0.465D+01 RMSDP= 0.962D-01. It= 19 PL= 0.193D+00 DiagD=F ESCF= 0.429929 Diff=-0.334D+01 RMSDP= 0.387D-01. It= 20 PL= 0.935D-01 DiagD=F ESCF= 8.405253 Diff= 0.798D+01 RMSDP= 0.550D-01. It= 21 PL= 0.505D+00 DiagD=F ESCF= 3.634558 Diff=-0.477D+01 RMSDP= 0.104D+00. It= 22 PL= 0.322D+00 DiagD=F ESCF= -2.125380 Diff=-0.576D+01 RMSDP= 0.681D-01. It= 23 PL= 0.320D+00 DiagD=F ESCF= 10.947740 Diff= 0.131D+02 RMSDP= 0.520D-01. It= 24 PL= 0.164D+00 DiagD=F ESCF= 5.994129 Diff=-0.495D+01 RMSDP= 0.882D-01. It= 25 PL= 0.237D+00 DiagD=F ESCF= -3.477752 Diff=-0.947D+01 RMSDP= 0.648D-01. It= 26 PL= 0.897D-01 DiagD=F ESCF= 8.019863 Diff= 0.115D+02 RMSDP= 0.544D-01. It= 27 PL= 0.462D+00 DiagD=F ESCF= 3.384273 Diff=-0.464D+01 RMSDP= 0.946D-01. It= 28 PL= 0.352D+00 DiagD=F ESCF= -0.194873 Diff=-0.358D+01 RMSDP= 0.454D-01. It= 29 PL= 0.153D+00 DiagD=F ESCF= 9.445735 Diff= 0.964D+01 RMSDP= 0.554D-01. It= 30 PL= 0.322D+00 DiagD=F ESCF= 4.180821 Diff=-0.526D+01 RMSDP= 0.966D-01. It= 31 PL= 0.214D+00 DiagD=F ESCF= -1.641406 Diff=-0.582D+01 RMSDP= 0.449D-01. It= 32 PL= 0.952D-01 DiagD=F ESCF= 8.234674 Diff= 0.988D+01 RMSDP= 0.551D-01. It= 33 PL= 0.459D+00 DiagD=F ESCF= 3.647668 Diff=-0.459D+01 RMSDP= 0.990D-01. It= 34 PL= 0.335D+00 DiagD=F ESCF= -0.487245 Diff=-0.413D+01 RMSDP= 0.478D-01. It= 35 PL= 0.174D+00 DiagD=F ESCF= 9.358565 Diff= 0.985D+01 RMSDP= 0.555D-01. It= 36 PL= 0.300D+00 DiagD=F ESCF= 4.398838 Diff=-0.496D+01 RMSDP= 0.946D-01. It= 37 PL= 0.212D+00 DiagD=F ESCF= -1.866598 Diff=-0.627D+01 RMSDP= 0.449D-01. It= 38 PL= 0.773D-01 DiagD=F ESCF= 7.991185 Diff= 0.986D+01 RMSDP= 0.549D-01. It= 39 PL= 0.385D+00 DiagD=F ESCF= 3.464752 Diff=-0.453D+01 RMSDP= 0.874D-01. It= 40 PL= 0.329D+00 DiagD=F ESCF= -0.014660 Diff=-0.348D+01 RMSDP= 0.432D-01. It= 41 PL= 0.120D+00 DiagD=F ESCF= 8.810787 Diff= 0.883D+01 RMSDP= 0.550D-01. It= 42 PL= 0.341D+00 DiagD=F ESCF= 4.004813 Diff=-0.481D+01 RMSDP= 0.983D-01. It= 43 PL= 0.211D+00 DiagD=F ESCF= -1.492361 Diff=-0.550D+01 RMSDP= 0.496D-01. It= 44 PL= 0.129D+00 DiagD=F ESCF= 8.891379 Diff= 0.104D+02 RMSDP= 0.555D-01. It= 45 PL= 0.381D+00 DiagD=F ESCF= 3.824819 Diff=-0.507D+01 RMSDP= 0.960D-01. It= 46 PL= 0.301D+00 DiagD=F ESCF= -1.685896 Diff=-0.551D+01 RMSDP= 0.537D-01. It= 47 PL= 0.144D+00 DiagD=F ESCF= 9.017766 Diff= 0.107D+02 RMSDP= 0.552D-01. It= 48 PL= 0.318D+00 DiagD=F ESCF= 4.284447 Diff=-0.473D+01 RMSDP= 0.943D-01. It= 49 PL= 0.252D+00 DiagD=F ESCF= -1.477316 Diff=-0.576D+01 RMSDP= 0.417D-01. It= 50 PL= 0.876D-01 DiagD=F ESCF= 7.771093 Diff= 0.925D+01 RMSDP= 0.547D-01. It= 51 PL= 0.283D+00 DiagD=F ESCF= 3.259690 Diff=-0.451D+01 RMSDP= 0.715D-01. It= 52 PL= 0.313D+00 DiagD=F ESCF= 0.134593 Diff=-0.313D+01 RMSDP= 0.419D-01. It= 53 PL= 0.899D-01 DiagD=F ESCF= 8.525127 Diff= 0.839D+01 RMSDP= 0.544D-01. It= 54 PL= 0.386D+00 DiagD=F ESCF= 3.734316 Diff=-0.479D+01 RMSDP= 0.102D+00. It= 55 PL= 0.203D+00 DiagD=F ESCF= -1.726703 Diff=-0.546D+01 RMSDP= 0.581D-01. It= 56 PL= 0.227D+00 DiagD=F ESCF= 9.717052 Diff= 0.114D+02 RMSDP= 0.552D-01. It= 57 PL= 0.301D+00 DiagD=F ESCF= 4.271271 Diff=-0.545D+01 RMSDP= 0.929D-01. It= 58 PL= 0.300D+00 DiagD=F ESCF= -3.535975 Diff=-0.781D+01 RMSDP= 0.662D-01. It= 59 PL= 0.136D+00 DiagD=F ESCF= 8.903638 Diff= 0.124D+02 RMSDP= 0.550D-01. It= 60 PL= 0.333D+00 DiagD=F ESCF= 4.165473 Diff=-0.474D+01 RMSDP= 0.940D-01. It= 61 PL= 0.279D+00 DiagD=F ESCF= -1.570505 Diff=-0.574D+01 RMSDP= 0.446D-01. It= 62 PL= 0.936D-01 DiagD=F ESCF= 8.018269 Diff= 0.959D+01 RMSDP= 0.549D-01. It= 63 PL= 0.371D+00 DiagD=F ESCF= 3.241094 Diff=-0.478D+01 RMSDP= 0.891D-01. It= 64 PL= 0.261D+00 DiagD=F ESCF= -0.626709 Diff=-0.387D+01 RMSDP= 0.533D-01. It= 65 PL= 0.170D+00 DiagD=F ESCF= 9.569923 Diff= 0.102D+02 RMSDP= 0.551D-01. It= 66 PL= 0.325D+00 DiagD=F ESCF= 4.568920 Diff=-0.500D+01 RMSDP= 0.947D-01. It= 67 PL= 0.273D+00 DiagD=F ESCF= -2.739996 Diff=-0.731D+01 RMSDP= 0.576D-01. It= 68 PL= 0.106D+00 DiagD=F ESCF= 8.909481 Diff= 0.116D+02 RMSDP= 0.552D-01. It= 69 PL= 0.390D+00 DiagD=F ESCF= 3.674845 Diff=-0.523D+01 RMSDP= 0.959D-01. It= 70 PL= 0.277D+00 DiagD=F ESCF= -1.571365 Diff=-0.525D+01 RMSDP= 0.546D-01. It= 71 PL= 0.152D+00 DiagD=F ESCF= 9.200924 Diff= 0.108D+02 RMSDP= 0.549D-01. It= 72 PL= 0.339D+00 DiagD=F ESCF= 4.405549 Diff=-0.480D+01 RMSDP= 0.951D-01. It= 73 PL= 0.278D+00 DiagD=F ESCF= -1.925108 Diff=-0.633D+01 RMSDP= 0.490D-01. It= 74 PL= 0.100D+00 DiagD=F ESCF= 8.405572 Diff= 0.103D+02 RMSDP= 0.549D-01. It= 75 PL= 0.411D+00 DiagD=F ESCF= 3.468420 Diff=-0.494D+01 RMSDP= 0.983D-01. It= 76 PL= 0.240D+00 DiagD=F ESCF= -1.007226 Diff=-0.448D+01 RMSDP= 0.570D-01. It= 77 PL= 0.191D+00 DiagD=F ESCF= 9.936538 Diff= 0.109D+02 RMSDP= 0.550D-01. It= 78 PL= 0.316D+00 DiagD=F ESCF= 4.942093 Diff=-0.499D+01 RMSDP= 0.935D-01. It= 79 PL= 0.280D+00 DiagD=F ESCF= -2.945532 Diff=-0.789D+01 RMSDP= 0.627D-01. It= 80 PL= 0.119D+00 DiagD=F ESCF= 9.022584 Diff= 0.120D+02 RMSDP= 0.551D-01. It= 81 PL= 0.387D+00 DiagD=F ESCF= 3.709585 Diff=-0.531D+01 RMSDP= 0.957D-01. It= 82 PL= 0.281D+00 DiagD=F ESCF= -1.910408 Diff=-0.562D+01 RMSDP= 0.584D-01. It= 83 PL= 0.168D+00 DiagD=F ESCF= 9.306576 Diff= 0.112D+02 RMSDP= 0.549D-01. It= 84 PL= 0.338D+00 DiagD=F ESCF= 4.496095 Diff=-0.481D+01 RMSDP= 0.948D-01. It= 85 PL= 0.271D+00 DiagD=F ESCF= -2.287271 Diff=-0.678D+01 RMSDP= 0.558D-01. It= 86 PL= 0.109D+00 DiagD=F ESCF= 8.798743 Diff= 0.111D+02 RMSDP= 0.551D-01. It= 87 PL= 0.401D+00 DiagD=F ESCF= 3.552041 Diff=-0.525D+01 RMSDP= 0.965D-01. It= 88 PL= 0.279D+00 DiagD=F ESCF= -1.748821 Diff=-0.530D+01 RMSDP= 0.582D-01. It= 89 PL= 0.179D+00 DiagD=F ESCF= 9.482138 Diff= 0.112D+02 RMSDP= 0.549D-01. It= 90 PL= 0.339D+00 DiagD=F ESCF= 4.590825 Diff=-0.489D+01 RMSDP= 0.942D-01. It= 91 PL= 0.271D+00 DiagD=F ESCF= -2.313054 Diff=-0.690D+01 RMSDP= 0.572D-01. It= 92 PL= 0.116D+00 DiagD=F ESCF= 8.912566 Diff= 0.112D+02 RMSDP= 0.550D-01. It= 93 PL= 0.405D+00 DiagD=F ESCF= 3.613943 Diff=-0.530D+01 RMSDP= 0.965D-01. It= 94 PL= 0.287D+00 DiagD=F ESCF= -1.667490 Diff=-0.528D+01 RMSDP= 0.579D-01. It= 95 PL= 0.183D+00 DiagD=F ESCF= 9.474490 Diff= 0.111D+02 RMSDP= 0.549D-01. It= 96 PL= 0.340D+00 DiagD=F ESCF= 4.612853 Diff=-0.486D+01 RMSDP= 0.942D-01. It= 97 PL= 0.269D+00 DiagD=F ESCF= -2.337970 Diff=-0.695D+01 RMSDP= 0.573D-01. It= 98 PL= 0.115D+00 DiagD=F ESCF= 8.918606 Diff= 0.113D+02 RMSDP= 0.551D-01. It= 99 PL= 0.406D+00 DiagD=F ESCF= 3.626311 Diff=-0.529D+01 RMSDP= 0.964D-01. It=100 PL= 0.292D+00 DiagD=F ESCF= -1.749720 Diff=-0.538D+01 RMSDP= 0.579D-01. It=101 PL= 0.185D+00 DiagD=F ESCF= 9.435101 Diff= 0.112D+02 RMSDP= 0.549D-01. It=102 PL= 0.343D+00 DiagD=F ESCF= 4.576180 Diff=-0.486D+01 RMSDP= 0.941D-01. It=103 PL= 0.269D+00 DiagD=F ESCF= -2.267090 Diff=-0.684D+01 RMSDP= 0.574D-01. It=104 PL= 0.114D+00 DiagD=F ESCF= 8.958824 Diff= 0.112D+02 RMSDP= 0.551D-01. It=105 PL= 0.407D+00 DiagD=F ESCF= 3.669844 Diff=-0.529D+01 RMSDP= 0.963D-01. It=106 PL= 0.296D+00 DiagD=F ESCF= -1.824998 Diff=-0.549D+01 RMSDP= 0.582D-01. It=107 PL= 0.188D+00 DiagD=F ESCF= 9.411204 Diff= 0.112D+02 RMSDP= 0.550D-01. It=108 PL= 0.344D+00 DiagD=F ESCF= 4.558508 Diff=-0.485D+01 RMSDP= 0.939D-01. It=109 PL= 0.270D+00 DiagD=F ESCF= -2.215494 Diff=-0.677D+01 RMSDP= 0.575D-01. It=110 PL= 0.110D+00 DiagD=F ESCF= 8.958070 Diff= 0.112D+02 RMSDP= 0.551D-01. It=111 PL= 0.408D+00 DiagD=F ESCF= 3.686239 Diff=-0.527D+01 RMSDP= 0.962D-01. It=112 PL= 0.302D+00 DiagD=F ESCF= -1.836553 Diff=-0.552D+01 RMSDP= 0.576D-01. It=113 PL= 0.187D+00 DiagD=F ESCF= 9.341483 Diff= 0.112D+02 RMSDP= 0.550D-01. It=114 PL= 0.348D+00 DiagD=F ESCF= 4.499865 Diff=-0.484D+01 RMSDP= 0.940D-01. It=115 PL= 0.270D+00 DiagD=F ESCF= -2.238260 Diff=-0.674D+01 RMSDP= 0.548D-01. It=116 PL= 0.101D+00 DiagD=F ESCF= 8.735467 Diff= 0.110D+02 RMSDP= 0.551D-01. It=117 PL= 0.420D+00 DiagD=F ESCF= 3.571135 Diff=-0.516D+01 RMSDP= 0.969D-01. It=118 PL= 0.303D+00 DiagD=F ESCF= -1.473712 Diff=-0.504D+01 RMSDP= 0.552D-01. It=119 PL= 0.186D+00 DiagD=F ESCF= 9.394542 Diff= 0.109D+02 RMSDP= 0.551D-01. It=120 PL= 0.352D+00 DiagD=F ESCF= 4.516987 Diff=-0.488D+01 RMSDP= 0.944D-01. It=121 PL= 0.271D+00 DiagD=F ESCF= -2.162815 Diff=-0.668D+01 RMSDP= 0.572D-01. It=122 PL= 0.112D+00 DiagD=F ESCF= 8.941068 Diff= 0.111D+02 RMSDP= 0.552D-01. It=123 PL= 0.408D+00 DiagD=F ESCF= 3.736907 Diff=-0.520D+01 RMSDP= 0.962D-01. It=124 PL= 0.311D+00 DiagD=F ESCF= -1.958688 Diff=-0.570D+01 RMSDP= 0.578D-01. It=125 PL= 0.190D+00 DiagD=F ESCF= 9.279867 Diff= 0.112D+02 RMSDP= 0.551D-01. It=126 PL= 0.353D+00 DiagD=F ESCF= 4.476874 Diff=-0.480D+01 RMSDP= 0.939D-01. It=127 PL= 0.271D+00 DiagD=F ESCF= -2.163294 Diff=-0.664D+01 RMSDP= 0.537D-01. It=128 PL= 0.963D-01 DiagD=F ESCF= 8.661154 Diff= 0.108D+02 RMSDP= 0.551D-01. It=129 PL= 0.426D+00 DiagD=F ESCF= 3.565640 Diff=-0.510D+01 RMSDP= 0.971D-01. It=130 PL= 0.314D+00 DiagD=F ESCF= -1.483750 Diff=-0.505D+01 RMSDP= 0.530D-01. It=131 PL= 0.182D+00 DiagD=F ESCF= 9.235532 Diff= 0.107D+02 RMSDP= 0.551D-01. It=132 PL= 0.362D+00 DiagD=F ESCF= 4.420223 Diff=-0.482D+01 RMSDP= 0.949D-01. It=133 PL= 0.271D+00 DiagD=F ESCF= -2.144199 Diff=-0.656D+01 RMSDP= 0.535D-01. It=134 PL= 0.101D+00 DiagD=F ESCF= 8.682078 Diff= 0.108D+02 RMSDP= 0.551D-01. It=135 PL= 0.423D+00 DiagD=F ESCF= 3.640021 Diff=-0.504D+01 RMSDP= 0.971D-01. It=136 PL= 0.318D+00 DiagD=F ESCF= -1.721521 Diff=-0.536D+01 RMSDP= 0.548D-01. It=137 PL= 0.191D+00 DiagD=F ESCF= 9.265497 Diff= 0.110D+02 RMSDP= 0.552D-01. It=138 PL= 0.362D+00 DiagD=F ESCF= 4.461359 Diff=-0.480D+01 RMSDP= 0.944D-01. It=139 PL= 0.271D+00 DiagD=F ESCF= -2.134992 Diff=-0.660D+01 RMSDP= 0.535D-01. It=140 PL= 0.985D-01 DiagD=F ESCF= 8.649655 Diff= 0.108D+02 RMSDP= 0.551D-01. It=141 PL= 0.429D+00 DiagD=F ESCF= 3.630899 Diff=-0.502D+01 RMSDP= 0.972D-01. It=142 PL= 0.321D+00 DiagD=F ESCF= -1.475686 Diff=-0.511D+01 RMSDP= 0.550D-01. It=143 PL= 0.203D+00 DiagD=F ESCF= 9.367141 Diff= 0.108D+02 RMSDP= 0.552D-01. It=144 PL= 0.358D+00 DiagD=F ESCF= 4.584812 Diff=-0.478D+01 RMSDP= 0.940D-01. It=145 PL= 0.272D+00 DiagD=F ESCF= -2.191898 Diff=-0.678D+01 RMSDP= 0.538D-01. It=146 PL= 0.934D-01 DiagD=F ESCF= 8.673888 Diff= 0.109D+02 RMSDP= 0.550D-01. It=147 PL= 0.431D+00 DiagD=F ESCF= 3.610472 Diff=-0.506D+01 RMSDP= 0.973D-01. It=148 PL= 0.321D+00 DiagD=F ESCF= -1.337397 Diff=-0.495D+01 RMSDP= 0.541D-01. It=149 PL= 0.199D+00 DiagD=F ESCF= 9.341931 Diff= 0.107D+02 RMSDP= 0.553D-01. It=150 PL= 0.357D+00 DiagD=F ESCF= 4.541919 Diff=-0.480D+01 RMSDP= 0.941D-01. It=151 PL= 0.275D+00 DiagD=F ESCF= -2.246183 Diff=-0.679D+01 RMSDP= 0.540D-01. It=152 PL= 0.885D-01 DiagD=F ESCF= 8.684003 Diff= 0.109D+02 RMSDP= 0.551D-01. It=153 PL= 0.427D+00 DiagD=F ESCF= 3.627496 Diff=-0.506D+01 RMSDP= 0.971D-01. It=154 PL= 0.324D+00 DiagD=F ESCF= -1.371215 Diff=-0.500D+01 RMSDP= 0.538D-01. It=155 PL= 0.195D+00 DiagD=F ESCF= 9.263986 Diff= 0.106D+02 RMSDP= 0.553D-01. It=156 PL= 0.358D+00 DiagD=F ESCF= 4.485130 Diff=-0.478D+01 RMSDP= 0.943D-01. It=157 PL= 0.277D+00 DiagD=F ESCF= -2.211096 Diff=-0.670D+01 RMSDP= 0.534D-01. It=158 PL= 0.913D-01 DiagD=F ESCF= 8.669242 Diff= 0.109D+02 RMSDP= 0.551D-01. It=159 PL= 0.426D+00 DiagD=F ESCF= 3.642121 Diff=-0.503D+01 RMSDP= 0.970D-01. It=160 PL= 0.329D+00 DiagD=F ESCF= -1.506235 Diff=-0.515D+01 RMSDP= 0.540D-01. It=161 PL= 0.201D+00 DiagD=F ESCF= 9.294383 Diff= 0.108D+02 RMSDP= 0.554D-01. It=162 PL= 0.357D+00 DiagD=F ESCF= 4.505908 Diff=-0.479D+01 RMSDP= 0.941D-01. It=163 PL= 0.279D+00 DiagD=F ESCF= -2.279676 Diff=-0.679D+01 RMSDP= 0.539D-01. It=164 PL= 0.960D-01 DiagD=F ESCF= 8.669942 Diff= 0.109D+02 RMSDP= 0.551D-01. It=165 PL= 0.424D+00 DiagD=F ESCF= 3.668215 Diff=-0.500D+01 RMSDP= 0.968D-01. It=166 PL= 0.334D+00 DiagD=F ESCF= -1.574371 Diff=-0.524D+01 RMSDP= 0.521D-01. It=167 PL= 0.185D+00 DiagD=F ESCF= 9.066950 Diff= 0.106D+02 RMSDP= 0.554D-01. It=168 PL= 0.367D+00 DiagD=F ESCF= 4.328655 Diff=-0.474D+01 RMSDP= 0.949D-01. It=169 PL= 0.277D+00 DiagD=F ESCF= -2.182647 Diff=-0.651D+01 RMSDP= 0.530D-01. It=170 PL= 0.102D+00 DiagD=F ESCF= 8.676610 Diff= 0.109D+02 RMSDP= 0.552D-01. It=171 PL= 0.421D+00 DiagD=F ESCF= 3.751594 Diff=-0.493D+01 RMSDP= 0.965D-01. It=172 PL= 0.342D+00 DiagD=F ESCF= -1.665032 Diff=-0.542D+01 RMSDP= 0.513D-01. It=173 PL= 0.169D+00 DiagD=F ESCF= 8.924287 Diff= 0.106D+02 RMSDP= 0.553D-01. It=174 PL= 0.376D+00 DiagD=F ESCF= 4.228039 Diff=-0.470D+01 RMSDP= 0.950D-01. It=175 PL= 0.274D+00 DiagD=F ESCF= -1.865110 Diff=-0.609D+01 RMSDP= 0.477D-01. It=176 PL= 0.719D-01 DiagD=F ESCF= 8.327645 Diff= 0.102D+02 RMSDP= 0.550D-01. It=177 PL= 0.438D+00 DiagD=F ESCF= 3.598421 Diff=-0.473D+01 RMSDP= 0.983D-01. It=178 PL= 0.320D+00 DiagD=F ESCF= -1.261885 Diff=-0.486D+01 RMSDP= 0.543D-01. It=179 PL= 0.218D+00 DiagD=F ESCF= 9.548057 Diff= 0.108D+02 RMSDP= 0.556D-01. It=180 PL= 0.350D+00 DiagD=F ESCF= 4.646124 Diff=-0.490D+01 RMSDP= 0.930D-01. It=181 PL= 0.281D+00 DiagD=F ESCF= -2.671908 Diff=-0.732D+01 RMSDP= 0.568D-01. It=182 PL= 0.108D+00 DiagD=F ESCF= 8.679646 Diff= 0.114D+02 RMSDP= 0.552D-01. It=183 PL= 0.424D+00 DiagD=F ESCF= 3.730719 Diff=-0.495D+01 RMSDP= 0.958D-01. It=184 PL= 0.353D+00 DiagD=F ESCF= -1.512808 Diff=-0.524D+01 RMSDP= 0.481D-01. It=185 PL= 0.154D+00 DiagD=F ESCF= 8.690946 Diff= 0.102D+02 RMSDP= 0.552D-01. It=186 PL= 0.377D+00 DiagD=F ESCF= 4.095657 Diff=-0.460D+01 RMSDP= 0.967D-01. It=187 PL= 0.260D+00 DiagD=F ESCF= -1.764622 Diff=-0.586D+01 RMSDP= 0.494D-01. It=188 PL= 0.103D+00 DiagD=F ESCF= 8.618160 Diff= 0.104D+02 RMSDP= 0.553D-01. It=189 PL= 0.419D+00 DiagD=F ESCF= 3.775060 Diff=-0.484D+01 RMSDP= 0.968D-01. It=190 PL= 0.350D+00 DiagD=F ESCF= -1.843525 Diff=-0.562D+01 RMSDP= 0.539D-01. ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET It= 1 PL= 0.157D+00 DiagD=T ESCF= 25.744697 Diff= 0.214D+02 RMSDP= 0.539D-01. It= 2 PL= 0.815D-02 DiagD=T ESCF= 10.361026 Diff=-0.154D+02 RMSDP= 0.539D-01. It= 3 PL= 0.815D-02 DiagD=T ESCF= 10.203060 Diff=-0.158D+00 RMSDP= 0.539D-01. It= 4 PL= 0.815D-02 DiagD=T ESCF= 9.992254 Diff=-0.211D+00 RMSDP= 0.539D-01. It= 4 PL= 0.815D-02 DiagD=T ESCF= 9.614100 Diff=-0.211D+00 RMSDP= 0.539D-01. It= 4 PL= 0.815D-02 DiagD=T ESCF= 9.033779 Diff=-0.211D+00 RMSDP= 0.539D-01. It= 4 PL= 0.815D-02 DiagD=T ESCF= 8.585658 Diff=-0.211D+00 RMSDP= 0.539D-01. It= 5 PL= 0.815D-02 DiagD=T ESCF= 8.363655 Diff=-0.163D+01 RMSDP= 0.539D-01. It= 5 PL= 0.815D-02 DiagD=T ESCF= 7.983405 Diff=-0.163D+01 RMSDP= 0.539D-01. It= 5 PL= 0.815D-02 DiagD=T ESCF= 7.473070 Diff=-0.163D+01 RMSDP= 0.539D-01. It= 5 PL= 0.815D-02 DiagD=T ESCF= 7.285628 Diff=-0.163D+01 RMSDP= 0.539D-01. It= 6 PL= 0.815D-02 DiagD=T ESCF= 6.875542 Diff=-0.149D+01 RMSDP= 0.539D-01. It= 6 PL= 0.815D-02 DiagD=T ESCF= 6.260292 Diff=-0.149D+01 RMSDP= 0.539D-01. It= 6 PL= 0.121D-01 DiagD=T ESCF= 5.864698 Diff=-0.149D+01 RMSDP= 0.539D-01. It= 7 PL= 0.121D-01 DiagD=T ESCF= 5.510759 Diff=-0.136D+01 RMSDP= 0.539D-01. It= 7 PL= 0.121D-01 DiagD=T ESCF= 4.988349 Diff=-0.136D+01 RMSDP= 0.539D-01. It= 7 PL= 0.118D-01 DiagD=T ESCF= 4.678467 Diff=-0.136D+01 RMSDP= 0.539D-01. It= 8 PL= 0.118D-01 DiagD=T ESCF= 4.821045 Diff=-0.690D+00 RMSDP= 0.539D-01. It= 8 PL= 0.817D-02 DiagD=T ESCF= 4.653732 Diff=-0.690D+00 RMSDP= 0.539D-01. It= 9 PL= 0.817D-02 DiagD=T ESCF= 397.931884 Diff= 0.393D+03 RMSDP= 0.539D-01. It= 9 PL= 0.635D-02 DiagD=T ESCF= 4.528423 Diff= 0.393D+03 RMSDP= 0.539D-01. It= 10 PL= 0.635D-02 DiagD=T ESCF= 397.342718 Diff=-0.589D+00 RMSDP= 0.539D-01. It= 10 PL= 0.626D-02 DiagD=T ESCF= 4.526381 Diff=-0.589D+00 RMSDP= 0.539D-01. It= 11 PL= 0.626D-02 DiagD=T ESCF= 398.648461 Diff= 0.131D+01 RMSDP= 0.539D-01. It= 11 PL= 0.627D-02 DiagD=T ESCF= 4.526107 Diff= 0.131D+01 RMSDP= 0.539D-01. It= 12 PL= 0.627D-02 DiagD=T ESCF= 398.715676 Diff= 0.672D-01 RMSDP= 0.539D-01. It= 12 PL= 0.627D-02 DiagD=T ESCF= 4.526104 Diff= 0.672D-01 RMSDP= 0.539D-01. It= 13 PL= 0.627D-02 DiagD=T ESCF= 398.789865 Diff= 0.742D-01 RMSDP= 0.539D-01. It= 13 PL= 0.627D-02 DiagD=T ESCF= 243.236390 Diff= 0.742D-01 RMSDP= 0.539D-01. It= 13 PL= 0.469D-02 DiagD=T ESCF= 4.489494 Diff= 0.742D-01 RMSDP= 0.539D-01. It= 14 PL= 0.469D-02 DiagD=T ESCF= 398.789272 Diff=-0.594D-03 RMSDP= 0.539D-01. It= 14 PL= 0.480D-02 DiagD=T ESCF= 4.488945 Diff=-0.594D-03 RMSDP= 0.539D-01. It= 15 PL= 0.480D-02 DiagD=T ESCF= 398.789892 Diff= 0.620D-03 RMSDP= 0.539D-01. It= 15 PL= 0.480D-02 DiagD=T ESCF= 243.234036 Diff= 0.620D-03 RMSDP= 0.539D-01. It= 15 PL= 0.478D-02 DiagD=T ESCF= 4.488935 Diff= 0.620D-03 RMSDP= 0.539D-01. It= 16 PL= 0.478D-02 DiagD=T ESCF= 4.488303 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 16 PL= 0.478D-02 DiagD=T ESCF= 4.487069 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 16 PL= 0.478D-02 DiagD=T ESCF= 4.484712 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 16 PL= 0.478D-02 DiagD=T ESCF= 4.480448 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 16 PL= 0.478D-02 DiagD=T ESCF= 4.473717 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 16 PL= 0.431D-02 DiagD=T ESCF= 4.467440 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 17 PL= 0.431D-02 DiagD=T ESCF= 398.794671 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 17 PL= 0.432D-02 DiagD=T ESCF= 4.464957 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 18 PL= 0.432D-02 DiagD=T ESCF= 398.794720 Diff= 0.495D-04 RMSDP= 0.539D-01. It= 18 PL= 0.432D-02 DiagD=T ESCF= 4.464892 Diff= 0.495D-04 RMSDP= 0.539D-01. It= 19 PL= 0.432D-02 DiagD=T ESCF= 398.794682 Diff=-0.383D-04 RMSDP= 0.539D-01. It= 19 PL= 0.432D-02 DiagD=T ESCF= 251.200668 Diff=-0.383D-04 RMSDP= 0.539D-01. It= 19 PL= 0.447D-02 DiagD=T ESCF= 4.451846 Diff=-0.383D-04 RMSDP= 0.539D-01. It= 20 PL= 0.447D-02 DiagD=T ESCF= 4.464711 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 20 PL= 0.439D-02 DiagD=T ESCF= 4.451270 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 21 PL= 0.439D-02 DiagD=T ESCF= 398.795488 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 21 PL= 0.439D-02 DiagD=T ESCF= 248.423816 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 21 PL= 0.440D-02 DiagD=T ESCF= 4.451265 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 22 PL= 0.440D-02 DiagD=T ESCF= 398.795230 Diff=-0.258D-03 RMSDP= 0.539D-01. It= 22 PL= 0.440D-02 DiagD=T ESCF= 248.255885 Diff=-0.258D-03 RMSDP= 0.539D-01. It= 22 PL= 0.440D-02 DiagD=T ESCF= 4.451265 Diff=-0.258D-03 RMSDP= 0.539D-01. It= 23 PL= 0.440D-02 DiagD=T ESCF= 398.788053 Diff=-0.718D-02 RMSDP= 0.539D-01. It= 23 PL= 0.440D-02 DiagD=T ESCF= 246.490936 Diff=-0.718D-02 RMSDP= 0.539D-01. It= 23 PL= 0.440D-02 DiagD=T ESCF= 4.451265 Diff=-0.718D-02 RMSDP= 0.539D-01. It= 24 PL= 0.440D-02 DiagD=T ESCF= 398.788071 Diff= 0.180D-04 RMSDP= 0.539D-01. It= 24 PL= 0.440D-02 DiagD=T ESCF= 246.499810 Diff= 0.180D-04 RMSDP= 0.539D-01. It= 24 PL= 0.440D-02 DiagD=T ESCF= 4.451265 Diff= 0.180D-04 RMSDP= 0.539D-01. It= 25 PL= 0.440D-02 DiagD=T ESCF= 4.451262 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 25 PL= 0.440D-02 DiagD=T ESCF= 4.451259 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 25 PL= 0.439D-02 DiagD=T ESCF= 4.451257 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 26 PL= 0.439D-02 DiagD=T ESCF= 4.451262 Diff=-0.204D-06 RMSDP= 0.539D-01. It= 26 PL= 0.439D-02 DiagD=T ESCF= 4.451257 Diff=-0.204D-06 RMSDP= 0.539D-01. It= 27 PL= 0.439D-02 DiagD=T ESCF= 398.788001 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 27 PL= 0.440D-02 DiagD=T ESCF= 4.451250 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 28 PL= 0.440D-02 DiagD=T ESCF= 398.788106 Diff= 0.106D-03 RMSDP= 0.539D-01. It= 28 PL= 0.440D-02 DiagD=T ESCF= 246.508381 Diff= 0.106D-03 RMSDP= 0.539D-01. It= 28 PL= 0.440D-02 DiagD=T ESCF= 4.451250 Diff= 0.106D-03 RMSDP= 0.539D-01. It= 29 PL= 0.440D-02 DiagD=T ESCF= 4.451247 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 30 PL= 0.440D-02 DiagD=T ESCF= 4.451245 Diff=-0.259D-05 RMSDP= 0.539D-01. It= 30 PL= 0.440D-02 DiagD=T ESCF= 4.451239 Diff=-0.259D-05 RMSDP= 0.539D-01. It= 30 PL= 0.440D-02 DiagD=T ESCF= 4.451230 Diff=-0.259D-05 RMSDP= 0.539D-01. It= 30 PL= 0.440D-02 DiagD=T ESCF= 4.451211 Diff=-0.259D-05 RMSDP= 0.539D-01. It= 30 PL= 0.440D-02 DiagD=T ESCF= 4.451176 Diff=-0.259D-05 RMSDP= 0.539D-01. It= 30 PL= 0.440D-02 DiagD=T ESCF= 4.451124 Diff=-0.259D-05 RMSDP= 0.539D-01. It= 30 PL= 0.436D-02 DiagD=T ESCF= 4.451081 Diff=-0.259D-05 RMSDP= 0.539D-01. It= 31 PL= 0.436D-02 DiagD=T ESCF= 4.451247 Diff= 0.264D-05 RMSDP= 0.539D-01. It= 31 PL= 0.436D-02 DiagD=T ESCF= 4.451081 Diff= 0.264D-05 RMSDP= 0.539D-01. It= 32 PL= 0.436D-02 DiagD=T ESCF= 4.452112 Diff= 0.865D-03 RMSDP= 0.539D-01. It= 32 PL= 0.436D-02 DiagD=T ESCF= 4.451081 Diff= 0.865D-03 RMSDP= 0.539D-01. It= 33 PL= 0.436D-02 DiagD=T ESCF= 4.450917 Diff=-0.119D-02 RMSDP= 0.539D-01. It= 33 PL= 0.436D-02 DiagD=T ESCF= 4.450659 Diff=-0.119D-02 RMSDP= 0.539D-01. It= 33 PL= 0.442D-02 DiagD=T ESCF= 4.450420 Diff=-0.119D-02 RMSDP= 0.539D-01. It= 34 PL= 0.442D-02 DiagD=T ESCF= 398.789619 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 34 PL= 0.442D-02 DiagD=T ESCF= 246.697492 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 34 PL= 0.439D-02 DiagD=T ESCF= 4.450343 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 35 PL= 0.439D-02 DiagD=T ESCF= 4.451069 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 35 PL= 0.445D-02 DiagD=T ESCF= 4.449864 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 36 PL= 0.445D-02 DiagD=T ESCF= 4.451055 Diff=-0.134D-04 RMSDP= 0.539D-01. It= 36 PL= 0.445D-02 DiagD=T ESCF= 4.449863 Diff=-0.134D-04 RMSDP= 0.539D-01. It= 37 PL= 0.445D-02 DiagD=T ESCF= 398.785686 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 37 PL= 0.466D-02 DiagD=T ESCF= 4.374890 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 38 PL= 0.466D-02 DiagD=T ESCF= 398.786354 Diff= 0.669D-03 RMSDP= 0.539D-01. It= 38 PL= 0.447D-02 DiagD=T ESCF= 4.373955 Diff= 0.669D-03 RMSDP= 0.539D-01. It= 39 PL= 0.447D-02 DiagD=T ESCF= 4.449877 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 39 PL= 0.449D-02 DiagD=T ESCF= 4.373940 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 40 PL= 0.449D-02 DiagD=T ESCF= 4.415264 Diff=-0.346D-01 RMSDP= 0.539D-01. It= 40 PL= 0.449D-02 DiagD=T ESCF= 4.373940 Diff=-0.346D-01 RMSDP= 0.539D-01. It= 41 PL= 0.449D-02 DiagD=T ESCF= 398.834615 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 41 PL= 0.449D-02 DiagD=T ESCF= 238.238728 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 41 PL= 0.449D-02 DiagD=T ESCF= 4.373940 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 42 PL= 0.449D-02 DiagD=T ESCF= 398.834508 Diff=-0.108D-03 RMSDP= 0.539D-01. It= 42 PL= 0.450D-02 DiagD=T ESCF= 4.373937 Diff=-0.108D-03 RMSDP= 0.539D-01. It= 43 PL= 0.450D-02 DiagD=T ESCF= 398.834503 Diff=-0.424D-05 RMSDP= 0.539D-01. It= 43 PL= 0.450D-02 DiagD=T ESCF= 4.373937 Diff=-0.424D-05 RMSDP= 0.539D-01. It= 44 PL= 0.450D-02 DiagD=T ESCF= 398.834523 Diff= 0.194D-04 RMSDP= 0.539D-01. It= 44 PL= 0.450D-02 DiagD=T ESCF= 4.373937 Diff= 0.194D-04 RMSDP= 0.539D-01. It= 45 PL= 0.450D-02 DiagD=T ESCF= 4.372857 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 45 PL= 0.450D-02 DiagD=T ESCF= 4.370939 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 45 PL= 0.450D-02 DiagD=T ESCF= 4.368074 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 45 PL= 0.412D-02 DiagD=T ESCF= 4.366168 Diff=-0.394D+03 RMSDP= 0.539D-01. It= 46 PL= 0.412D-02 DiagD=T ESCF= 4.373794 Diff= 0.938D-03 RMSDP= 0.539D-01. It= 46 PL= 0.412D-02 DiagD=T ESCF= 4.366168 Diff= 0.938D-03 RMSDP= 0.539D-01. It= 47 PL= 0.412D-02 DiagD=T ESCF= 398.834583 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 47 PL= 0.412D-02 DiagD=T ESCF= 238.738169 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 47 PL= 0.420D-02 DiagD=T ESCF= 4.361624 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 48 PL= 0.420D-02 DiagD=T ESCF= 398.834573 Diff=-0.995D-05 RMSDP= 0.539D-01. It= 48 PL= 0.420D-02 DiagD=T ESCF= 251.951412 Diff=-0.995D-05 RMSDP= 0.539D-01. It= 48 PL= 0.414D-02 DiagD=T ESCF= 4.325229 Diff=-0.995D-05 RMSDP= 0.539D-01. It= 49 PL= 0.414D-02 DiagD=T ESCF= 398.831453 Diff=-0.312D-02 RMSDP= 0.539D-01. It= 49 PL= 0.414D-02 DiagD=T ESCF= 251.264339 Diff=-0.312D-02 RMSDP= 0.539D-01. It= 49 PL= 0.401D-02 DiagD=T ESCF= 4.323953 Diff=-0.312D-02 RMSDP= 0.539D-01. It= 50 PL= 0.401D-02 DiagD=T ESCF= 398.831382 Diff=-0.714D-04 RMSDP= 0.539D-01. It= 50 PL= 0.401D-02 DiagD=T ESCF= 250.009802 Diff=-0.714D-04 RMSDP= 0.539D-01. It= 50 PL= 0.403D-02 DiagD=T ESCF= 4.323907 Diff=-0.714D-04 RMSDP= 0.539D-01. It= 51 PL= 0.403D-02 DiagD=T ESCF= 4.293849 Diff=-0.395D+03 RMSDP= 0.539D-01. It= 51 PL= 0.382D-02 DiagD=T ESCF= 4.256944 Diff=-0.395D+03 RMSDP= 0.539D-01. It= 52 PL= 0.382D-02 DiagD=T ESCF= 398.611638 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 52 PL= 0.408D-02 DiagD=T ESCF= 4.252909 Diff= 0.394D+03 RMSDP= 0.539D-01. It= 53 PL= 0.408D-02 DiagD=T ESCF= 398.819529 Diff= 0.208D+00 RMSDP= 0.539D-01. It= 53 PL= 0.403D-02 DiagD=T ESCF= 4.252842 Diff= 0.208D+00 RMSDP= 0.539D-01. It= 54 PL= 0.403D-02 DiagD=T ESCF= 398.697579 Diff=-0.122D+00 RMSDP= 0.539D-01. It= 54 PL= 0.403D-02 DiagD=T ESCF= 4.252842 Diff=-0.122D+00 RMSDP= 0.539D-01. It= 55 PL= 0.403D-02 DiagD=T ESCF= 398.881298 Diff= 0.184D+00 RMSDP= 0.539D-01. It= 55 PL= 0.422D-02 DiagD=T ESCF= 4.247365 Diff= 0.184D+00 RMSDP= 0.539D-01. It= 56 PL= 0.422D-02 DiagD=T ESCF= 4.250445 Diff=-0.395D+03 RMSDP= 0.539D-01. It= 56 PL= 0.413D-02 DiagD=T ESCF= 4.246769 Diff=-0.395D+03 RMSDP= 0.539D-01. It= 57 PL= 0.413D-02 DiagD=T ESCF= 4.252557 Diff= 0.211D-02 RMSDP= 0.539D-01. It= 57 PL= 0.419D-02 DiagD=T ESCF= 4.246460 Diff= 0.211D-02 RMSDP= 0.539D-01. It= 58 PL= 0.419D-02 DiagD=T ESCF= 4.247684 Diff=-0.487D-02 RMSDP= 0.539D-01. It= 58 PL= 0.409D-02 DiagD=T ESCF= 4.245561 Diff=-0.487D-02 RMSDP= 0.539D-01. It= 59 PL= 0.409D-02 DiagD=T ESCF= 398.881216 Diff= 0.395D+03 RMSDP= 0.539D-01. It= 59 PL= 0.418D-02 DiagD=T ESCF= 4.244850 Diff= 0.395D+03 RMSDP= 0.539D-01. It= 60 PL= 0.418D-02 DiagD=T ESCF= 4.053122 Diff=-0.395D+03 RMSDP= 0.539D-01. It= 60 PL= 0.418D-02 DiagD=T ESCF= 3.806137 Diff=-0.395D+03 RMSDP= 0.539D-01. It= 60 PL= 0.798D-02 DiagD=T ESCF= 3.745188 Diff=-0.395D+03 RMSDP= 0.539D-01. It= 61 PL= 0.798D-02 DiagD=T ESCF= 4.044906 Diff=-0.822D-02 RMSDP= 0.539D-01. It= 61 PL= 0.642D-02 DiagD=T ESCF= 3.733065 Diff=-0.822D-02 RMSDP= 0.539D-01. It= 62 PL= 0.642D-02 DiagD=T ESCF= 4.033808 Diff=-0.111D-01 RMSDP= 0.539D-01. It= 62 PL= 0.650D-02 DiagD=T ESCF= 3.733031 Diff=-0.111D-01 RMSDP= 0.539D-01. It= 63 PL= 0.650D-02 DiagD=T ESCF= 3.758199 Diff=-0.276D+00 RMSDP= 0.539D-01. It= 63 PL= 0.500D-02 DiagD=T ESCF= 3.720137 Diff=-0.276D+00 RMSDP= 0.539D-01. It= 64 PL= 0.500D-02 DiagD=T ESCF= 398.350737 Diff= 0.395D+03 RMSDP= 0.539D-01. It= 64 PL= 0.176D-02 DiagD=T ESCF= 3.467089 Diff= 0.395D+03 RMSDP= 0.539D-01. It= 65 PL= 0.176D-02 DiagD=T ESCF= 398.607289 Diff= 0.257D+00 RMSDP= 0.539D-01. It= 65 PL= 0.160D-02 DiagD=T ESCF= 3.464784 Diff= 0.257D+00 RMSDP= 0.539D-01. It= 66 PL= 0.160D-02 DiagD=T ESCF= 348.793156 Diff=-0.498D+02 RMSDP= 0.539D-01. It= 66 PL= 0.164D-02 DiagD=T ESCF= 3.464342 Diff=-0.498D+02 RMSDP= 0.539D-01. It= 67 PL= 0.164D-02 DiagD=T ESCF= 173.982607 Diff=-0.175D+03 RMSDP= 0.539D-01. It= 67 PL= 0.167D-02 DiagD=T ESCF= 3.454986 Diff=-0.175D+03 RMSDP= 0.539D-01. It= 68 PL= 0.167D-02 DiagD=T ESCF= 3.168032 Diff=-0.171D+03 RMSDP= 0.539D-01. It= 68 PL= 0.197D-03 DiagD=T ESCF= 3.095071 Diff=-0.171D+03 RMSDP= 0.539D-01. It= 69 PL= 0.279D-04 DiagD=T ESCF= 3.082916 Diff=-0.851D-01 RMSDP= 0.539D-01. It= 70 PL= 0.188D-05 DiagD=T ESCF= 3.075581 Diff=-0.734D-02 RMSDP= 0.539D-01. It= 71 PL= 0.257D-06 DiagD=T ESCF= 3.075176 Diff=-0.405D-03 RMSDP= 0.539D-01. It= 72 PL= 0.257D-06 DiagD=T ESCF= 3.075111 Diff=-0.651D-04 RMSDP= 0.539D-01. It= 72 PL= 0.528D-07 DiagD=T ESCF= 3.075103 Diff=-0.651D-04 RMSDP= 0.539D-01. It= 73 PL= 0.151D-07 DiagD=T ESCF= 3.075093 Diff=-0.172D-04 RMSDP= 0.539D-01. It= 74 PL= 0.151D-07 DiagD=T ESCF= 3.075088 Diff=-0.562D-05 RMSDP= 0.539D-01. It= 74 PL= 0.165D-08 DiagD=T ESCF= 3.075087 Diff=-0.562D-05 RMSDP= 0.539D-01. It= 75 PL= 0.193D-09 DiagD=T ESCF= 3.075087 Diff=-0.111D-05 RMSDP= 0.539D-01. It= 76 PL= 0.125D-10 DiagD=T ESCF= 3.075087 Diff=-0.460D-07 RMSDP= 0.539D-01. Energy= 0.113009568316 NIter= 77. Dipole moment= -0.163519 -0.087794 0.065382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396681 0.005309487 0.006704212 2 6 0.000026459 -0.006333739 0.006746972 3 1 0.000873566 0.000685066 -0.001449394 4 1 0.001009521 -0.000742644 -0.001555934 5 6 -0.009914058 0.006773935 -0.002625000 6 6 0.006245032 0.004545962 -0.000824458 7 1 -0.003220382 -0.002463313 0.001100905 8 1 0.002551523 -0.000043730 0.000074504 9 1 0.001774752 -0.000047127 -0.001940636 10 6 -0.007860786 -0.007616559 -0.001939558 11 6 0.007878499 -0.002529348 -0.001804534 12 1 -0.002241254 0.002007328 0.000602007 13 1 0.001478773 0.000144341 -0.001120990 14 1 0.001729845 0.000110772 -0.000128259 15 1 0.000124943 -0.001137837 -0.001049284 16 1 -0.000059752 0.001337406 -0.000790551 ------------------------------------------------------------------- Cartesian Forces: Max 0.009914058 RMS 0.003607789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013421515 RMS 0.003099754 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 Eigenvalues --- -0.03911 -0.00287 0.00861 0.02117 0.02132 Eigenvalues --- 0.02176 0.02232 0.02325 0.02370 0.02399 Eigenvalues --- 0.02439 0.02475 0.02505 0.02811 0.02902 Eigenvalues --- 0.06452 0.12434 0.14968 0.15041 0.15211 Eigenvalues --- 0.15829 0.15895 0.15929 0.16000 0.16039 Eigenvalues --- 0.16097 0.16602 0.21147 0.34206 0.34850 Eigenvalues --- 0.35668 0.35811 0.36570 0.36642 0.36684 Eigenvalues --- 0.36823 0.37000 0.37148 0.46527 0.48720 Eigenvalues --- 0.49766 0.557161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.08510 0.00957 -0.04872 0.18999 0.00969 R6 R7 R8 R9 R10 1 -0.05131 0.18964 0.38034 -0.00060 0.11102 R11 R12 R13 R14 R15 1 0.09974 0.00507 0.17721 0.00220 0.00243 R16 R17 R18 R19 R20 1 -0.07583 0.11752 0.41769 -0.00283 0.10049 R21 R22 R23 R24 R25 1 0.12710 0.00649 0.23989 0.00404 0.00319 R26 A1 A2 A3 A4 1 0.12556 -0.02270 0.02866 -0.00215 -0.02069 A5 A6 A7 A8 A9 1 0.02342 0.00103 0.05072 0.02782 0.00476 A10 A11 A12 A13 A14 1 0.00407 0.04525 0.04692 0.05439 0.02478 A15 A16 A17 A18 D1 1 0.00313 0.04250 0.04330 0.00514 -0.00122 D2 D3 D4 D5 D6 1 -0.03023 0.02679 -0.00223 0.07794 -0.22783 D7 D8 D9 D10 D11 1 0.10459 -0.20117 -0.09010 0.23117 -0.11774 D12 D13 D14 D15 D16 1 0.20353 0.29665 0.00476 -0.00854 -0.30043 RFO step: Lambda0=4.919152438D-04 Lambda=-5.41575621D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.253 Iteration 1 RMS(Cart)= 0.03576426 RMS(Int)= 0.00073994 Iteration 2 RMS(Cart)= 0.00070120 RMS(Int)= 0.00031664 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00031664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67027 -0.01342 0.00000 0.00413 0.00427 2.67454 R2 2.08162 0.00026 0.00000 -0.00077 -0.00077 2.08085 R3 2.60927 -0.01041 0.00000 0.00961 0.00983 2.61910 R4 5.03645 0.00337 0.00000 0.06155 0.06126 5.09771 R5 2.08180 0.00024 0.00000 -0.00111 -0.00111 2.08069 R6 2.60476 -0.00899 0.00000 0.01486 0.01493 2.61969 R7 5.05573 0.00462 0.00000 0.01258 0.01263 5.06836 R8 3.99100 0.00230 0.00000 0.06338 0.06375 4.05476 R9 2.07210 0.00139 0.00000 0.00029 0.00052 2.07262 R10 4.43180 0.00324 0.00000 0.09641 0.09662 4.52842 R11 4.46854 0.00303 0.00000 0.06399 0.06411 4.53265 R12 2.07939 -0.00053 0.00000 0.00042 0.00047 2.07986 R13 4.76132 0.00061 0.00000 0.17483 0.17443 4.93575 R14 2.07653 -0.00017 0.00000 0.00006 -0.00003 2.07649 R15 2.07467 0.00002 0.00000 0.00059 0.00054 2.07521 R16 2.59720 -0.00269 0.00000 0.00774 0.00760 2.60480 R17 4.49787 0.00045 0.00000 -0.00552 -0.00565 4.49222 R18 4.06691 0.00051 0.00000 -0.07807 -0.07824 3.98868 R19 2.07099 0.00272 0.00000 0.00071 0.00079 2.07178 R20 4.48887 0.00389 0.00000 0.01842 0.01863 4.50751 R21 4.47925 0.00350 0.00000 -0.00245 -0.00233 4.47692 R22 2.07939 -0.00078 0.00000 -0.00046 -0.00040 2.07899 R23 4.88299 -0.00206 0.00000 -0.04499 -0.04511 4.83788 R24 2.07529 -0.00087 0.00000 0.00084 0.00074 2.07604 R25 2.07631 -0.00073 0.00000 0.00137 0.00132 2.07763 R26 4.51813 0.00046 0.00000 -0.04832 -0.04846 4.46968 A1 2.05460 0.00105 0.00000 0.00170 0.00151 2.05612 A2 2.14098 -0.00335 0.00000 -0.00064 -0.00049 2.14048 A3 2.07726 0.00234 0.00000 -0.00423 -0.00443 2.07283 A4 2.05558 0.00015 0.00000 0.00254 0.00219 2.05777 A5 2.13848 -0.00155 0.00000 -0.00026 -0.00016 2.13832 A6 2.07946 0.00148 0.00000 -0.00699 -0.00730 2.07216 A7 2.10304 -0.00058 0.00000 -0.00268 -0.00306 2.09999 A8 2.13005 -0.00128 0.00000 -0.00250 -0.00273 2.12732 A9 2.00643 0.00123 0.00000 -0.00579 -0.00599 2.00043 A10 2.01648 -0.00041 0.00000 0.00015 -0.00031 2.01617 A11 2.10441 0.00049 0.00000 -0.00733 -0.00759 2.09681 A12 2.10597 0.00025 0.00000 -0.00856 -0.00889 2.09708 A13 2.10668 -0.00119 0.00000 -0.00957 -0.01032 2.09636 A14 2.13083 -0.00084 0.00000 -0.00346 -0.00419 2.12665 A15 2.00681 0.00126 0.00000 -0.00515 -0.00589 2.00092 A16 2.10386 0.00124 0.00000 -0.00922 -0.00991 2.09395 A17 2.10407 0.00092 0.00000 -0.01025 -0.01102 2.09305 A18 2.02025 -0.00117 0.00000 -0.00355 -0.00448 2.01577 D1 0.00074 0.00020 0.00000 -0.00258 -0.00265 -0.00190 D2 -2.99045 -0.00061 0.00000 0.03440 0.03433 -2.95612 D3 2.98658 0.00072 0.00000 -0.02668 -0.02677 2.95981 D4 -0.00462 -0.00009 0.00000 0.01030 0.01021 0.00560 D5 -2.88138 -0.00323 0.00000 -0.04252 -0.04279 -2.92418 D6 0.58919 -0.00117 0.00000 -0.00131 -0.00126 0.58793 D7 0.10252 -0.00283 0.00000 -0.06641 -0.06662 0.03590 D8 -2.71009 -0.00076 0.00000 -0.02520 -0.02509 -2.73518 D9 2.87674 0.00423 0.00000 0.04342 0.04349 2.92023 D10 -0.57565 0.00146 0.00000 -0.02831 -0.02821 -0.60386 D11 -0.11249 0.00353 0.00000 0.08009 0.07997 -0.03251 D12 2.71832 0.00075 0.00000 0.00836 0.00827 2.72659 D13 2.76992 0.00205 0.00000 -0.05431 -0.05378 2.71613 D14 -0.00669 -0.00090 0.00000 0.02005 0.01999 0.01330 D15 -0.00167 0.00107 0.00000 -0.00460 -0.00447 -0.00614 D16 -2.77828 -0.00188 0.00000 0.06976 0.06930 -2.70897 Item Value Threshold Converged? Maximum Force 0.013422 0.000450 NO RMS Force 0.003100 0.000300 NO Maximum Displacement 0.136152 0.001800 NO RMS Displacement 0.036012 0.001200 NO Predicted change in Energy=-1.318603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233453 -0.710168 -0.309217 2 6 0 -1.227083 0.705124 -0.307466 3 1 0 -1.800684 -1.220310 -1.103268 4 1 0 -1.787634 1.223871 -1.100562 5 6 0 -0.400737 -1.462477 0.504125 6 6 0 1.462388 -0.679619 -0.216893 7 1 0 -0.286297 -2.539911 0.333898 8 1 0 1.982456 -1.224594 0.583085 9 1 0 1.318920 -1.236214 -1.152604 10 6 0 -0.381755 1.445515 0.504329 11 6 0 1.453636 0.698740 -0.222848 12 1 0 -0.256640 2.521035 0.332401 13 1 0 1.308636 1.242631 -1.166277 14 1 0 1.978722 1.253946 0.567589 15 1 0 -0.100936 1.106391 1.512531 16 1 0 -0.109646 -1.123805 1.510069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415308 0.000000 3 H 1.101141 2.160929 0.000000 4 H 2.161909 1.101052 2.444218 0.000000 5 C 1.385970 2.457646 2.145276 3.422714 0.000000 6 C 2.697594 3.026379 3.424272 3.868693 2.145686 7 H 2.158393 3.438993 2.469849 4.298574 1.096785 8 H 3.376819 3.849420 4.141974 4.800336 2.396337 9 H 2.739094 3.311372 3.120034 3.963005 2.398576 10 C 2.456465 1.386279 3.421162 2.145063 2.908054 11 C 3.035282 2.682063 3.879238 3.398820 2.939056 12 H 3.436061 2.156090 4.294517 2.465758 3.989814 13 H 3.318161 2.730630 3.967104 3.097024 3.609682 14 H 3.865825 3.368103 4.816390 4.119353 3.611759 15 H 2.810917 2.177525 3.891669 3.112396 2.775941 16 H 2.178036 2.810175 3.114233 3.891352 1.100615 6 7 8 9 10 6 C 0.000000 7 H 2.611887 0.000000 8 H 1.098833 2.634273 0.000000 9 H 1.098152 2.546769 1.858233 0.000000 10 C 2.904689 3.990210 3.567237 3.581815 0.000000 11 C 1.378399 3.718359 2.151369 2.150964 2.110716 12 H 3.674365 5.061032 4.371055 4.336421 1.096337 13 H 2.149421 4.370578 3.098628 2.478904 2.385269 14 H 2.149578 4.424734 2.478591 3.097628 2.369083 15 H 2.936787 3.836542 3.261577 3.821877 1.100153 16 H 2.377181 1.849307 2.290491 3.023783 2.772537 11 12 13 14 15 11 C 0.000000 12 H 2.560098 0.000000 13 H 1.098590 2.516037 0.000000 14 H 1.099436 2.580246 1.858880 0.000000 15 H 2.365252 1.848828 3.030094 2.289032 0.000000 16 H 2.961169 3.833192 3.843744 3.302007 2.230215 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 -1.385695 -0.367228 -0.285691 2 6 0 -1.018099 0.999494 -0.279317 3 1 0 -2.079986 -0.708768 -1.069159 4 1 0 -1.443180 1.651012 -1.058513 5 6 0 -0.756767 -1.314204 0.507149 6 6 0 1.229852 -1.026555 -0.250854 7 1 0 -0.924643 -2.383638 0.330894 8 1 0 1.609240 -1.693160 0.535998 9 1 0 0.930524 -1.519934 -1.185155 10 6 0 0.004160 1.492516 0.516726 11 6 0 1.573248 0.308384 -0.251986 12 1 0 0.396342 2.501935 0.345784 13 1 0 1.553302 0.879459 -1.190269 14 1 0 2.238236 0.704282 0.528921 15 1 0 0.208966 1.084188 1.517556 16 1 0 -0.368998 -1.069813 1.507780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2511877 3.9080875 2.4318712 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 124.6290342482 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= 0.735D+00 DiagD=T ESCF= 111.759539 Diff= 0.107D+03 RMSDP= 0.243D+00. It= 2 PL= 0.255D+00 DiagD=T ESCF= 29.602287 Diff=-0.822D+02 RMSDP= 0.509D-01. It= 3 PL= 0.199D+00 DiagD=T ESCF= 14.844356 Diff=-0.148D+02 RMSDP= 0.487D-01. It= 4 PL= 0.106D+00 DiagD=T ESCF= 6.658061 Diff=-0.819D+01 RMSDP= 0.311D-01. It= 5 PL= 0.233D+00 DiagD=T ESCF= 6.598844 Diff=-0.592D-01 RMSDP= 0.239D-01. It= 6 PL= 0.294D+00 DiagD=T ESCF= 4.219250 Diff=-0.238D+01 RMSDP= 0.267D-01. It= 7 PL= 0.327D+00 DiagD=T ESCF= 1.866576 Diff=-0.235D+01 RMSDP= 0.685D-02. It= 8 PL= 0.283D+00 DiagD=T ESCF= 3.304940 Diff= 0.144D+01 RMSDP= 0.378D-02. It= 9 PL= 0.251D+00 DiagD=T ESCF= 3.366006 Diff= 0.611D-01 RMSDP= 0.549D-02. It= 10 PL= 0.224D+00 DiagD=T ESCF= 3.428852 Diff= 0.628D-01 RMSDP= 0.240D-02. It= 11 PL= 0.177D+00 DiagD=T ESCF= 3.420271 Diff=-0.858D-02 RMSDP= 0.225D-02. It= 12 PL= 0.136D+00 DiagD=T ESCF= 3.403510 Diff=-0.168D-01 RMSDP= 0.314D-02. It= 13 PL= 0.101D+00 DiagD=T ESCF= 3.336427 Diff=-0.671D-01 RMSDP= 0.160D-02. It= 14 PL= 0.565D-01 DiagD=T ESCF= 3.211530 Diff=-0.125D+00 RMSDP= 0.167D-02. It= 15 PL= 0.171D-01 DiagD=F ESCF= 3.089283 Diff=-0.122D+00 RMSDP= 0.152D-02. It= 16 PL= 0.259D-02 DiagD=F ESCF= 3.051896 Diff=-0.374D-01 RMSDP= 0.318D-03. It= 17 PL= 0.249D-02 DiagD=F ESCF= 3.065992 Diff= 0.141D-01 RMSDP= 0.166D-03. It= 18 PL= 0.136D-02 DiagD=F ESCF= 3.065857 Diff=-0.136D-03 RMSDP= 0.261D-03. It= 19 PL= 0.149D-03 DiagD=F ESCF= 3.065644 Diff=-0.213D-03 RMSDP= 0.158D-04. It= 20 PL= 0.939D-04 DiagD=F ESCF= 3.065767 Diff= 0.123D-03 RMSDP= 0.985D-05. It= 21 PL= 0.626D-04 DiagD=F ESCF= 3.065766 Diff=-0.493D-06 RMSDP= 0.181D-04. It= 22 PL= 0.111D-04 DiagD=F ESCF= 3.065765 Diff=-0.993D-06 RMSDP= 0.736D-06. It= 23 PL= 0.612D-05 DiagD=F ESCF= 3.065766 Diff= 0.641D-06 RMSDP= 0.370D-06. It= 24 PL= 0.339D-05 DiagD=F ESCF= 3.065766 Diff=-0.786D-09 RMSDP= 0.458D-06. It= 25 PL= 0.267D-06 DiagD=F ESCF= 3.065766 Diff=-0.743D-09 RMSDP= 0.350D-07. Energy= 0.112667025203 NIter= 26. Dipole moment= 0.203847 -0.047948 0.051569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006140699 0.009750138 0.007839718 2 6 0.005541542 -0.010783625 0.006958506 3 1 -0.000317900 0.000782895 -0.000750077 4 1 -0.000463915 -0.000900833 -0.000697701 5 6 -0.009106918 0.011969732 -0.004346912 6 6 0.004123895 0.000912550 -0.001147765 7 1 -0.000387979 -0.000714838 -0.000618898 8 1 0.000179657 -0.000533545 0.000487809 9 1 -0.000091022 -0.000603309 -0.000621457 10 6 -0.009669079 -0.010530498 -0.003970706 11 6 0.005111221 -0.002100082 -0.001238592 12 1 -0.000971775 0.001725358 -0.000177691 13 1 0.000152886 0.000625999 -0.000788894 14 1 0.000663794 0.000587115 0.000354465 15 1 -0.000509429 -0.001484159 -0.000302311 16 1 -0.000395677 0.001297102 -0.000979494 ------------------------------------------------------------------- Cartesian Forces: Max 0.011969732 RMS 0.004383997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020638763 RMS 0.004176301 Search for a saddle point. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 Eigenvalues --- -0.05099 0.00572 0.01881 0.02118 0.02133 Eigenvalues --- 0.02183 0.02250 0.02337 0.02385 0.02402 Eigenvalues --- 0.02474 0.02536 0.02552 0.02847 0.03023 Eigenvalues --- 0.06980 0.12194 0.14895 0.14957 0.15100 Eigenvalues --- 0.15812 0.15847 0.15896 0.16000 0.16089 Eigenvalues --- 0.16102 0.16716 0.21239 0.34096 0.34843 Eigenvalues --- 0.35600 0.35750 0.36538 0.36666 0.36685 Eigenvalues --- 0.36762 0.36979 0.37185 0.46732 0.48947 Eigenvalues --- 0.49747 0.625811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10447 0.00686 -0.02748 0.19409 0.00723 R6 R7 R8 R9 R10 1 -0.03629 0.24943 0.32706 -0.01045 0.09059 R11 R12 R13 R14 R15 1 0.10839 0.00496 0.09405 0.00125 0.00171 R16 R17 R18 R19 R20 1 -0.07279 0.11004 0.45675 -0.00794 0.15135 R21 R22 R23 R24 R25 1 0.18695 0.00180 0.30134 -0.00184 -0.00154 R26 A1 A2 A3 A4 1 0.14659 -0.01007 0.00753 0.00440 -0.01242 A5 A6 A7 A8 A9 1 0.01444 0.00150 0.05660 0.02279 0.00718 A10 A11 A12 A13 A14 1 0.01252 0.03874 0.03689 0.05474 0.03045 A15 A16 A17 A18 D1 1 0.00951 0.04832 0.04552 0.01496 0.00105 D2 D3 D4 D5 D6 1 -0.02083 0.01346 -0.00842 0.08193 -0.19842 D7 D8 D9 D10 D11 1 0.09303 -0.18731 -0.06748 0.22837 -0.08813 D12 D13 D14 D15 D16 1 0.20773 0.25516 -0.02967 0.01164 -0.27319 RFO step: Lambda0=8.593517492D-05 Lambda=-1.91882557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02476520 RMS(Int)= 0.00030089 Iteration 2 RMS(Cart)= 0.00032079 RMS(Int)= 0.00005266 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67454 -0.02064 0.00000 -0.03480 -0.03479 2.63975 R2 2.08085 0.00034 0.00000 0.00114 0.00114 2.08199 R3 2.61910 -0.01463 0.00000 -0.01912 -0.01911 2.60000 R4 5.09771 0.00242 0.00000 0.03082 0.03082 5.12854 R5 2.08069 0.00031 0.00000 0.00102 0.00102 2.08171 R6 2.61969 -0.01317 0.00000 -0.01570 -0.01567 2.60402 R7 5.06836 0.00258 0.00000 0.01906 0.01900 5.08737 R8 4.05476 -0.00003 0.00000 -0.00713 -0.00712 4.04764 R9 2.07262 0.00330 0.00000 0.00366 0.00367 2.07629 R10 4.52842 0.00231 0.00000 0.00089 0.00089 4.52931 R11 4.53265 0.00257 0.00000 0.00537 0.00541 4.53806 R12 2.07986 -0.00084 0.00000 -0.00172 -0.00169 2.07817 R13 4.93575 -0.00426 0.00000 -0.00668 -0.00669 4.92906 R14 2.07649 -0.00032 0.00000 0.00103 0.00102 2.07752 R15 2.07521 -0.00030 0.00000 0.00115 0.00113 2.07633 R16 2.60480 -0.00222 0.00000 0.00393 0.00392 2.60872 R17 4.49222 0.00055 0.00000 -0.00679 -0.00686 4.48536 R18 3.98868 0.00059 0.00000 -0.02841 -0.02835 3.96032 R19 2.07178 0.00338 0.00000 0.00399 0.00402 2.07580 R20 4.50751 0.00245 0.00000 -0.00248 -0.00249 4.50502 R21 4.47692 0.00264 0.00000 -0.01266 -0.01263 4.46429 R22 2.07899 -0.00040 0.00000 -0.00064 -0.00065 2.07834 R23 4.83788 -0.00301 0.00000 -0.03660 -0.03666 4.80123 R24 2.07604 -0.00017 0.00000 0.00134 0.00135 2.07738 R25 2.07763 -0.00033 0.00000 0.00111 0.00110 2.07873 R26 4.46968 0.00100 0.00000 -0.00960 -0.00958 4.46010 A1 2.05612 0.00070 0.00000 0.00485 0.00483 2.06094 A2 2.14048 -0.00296 0.00000 -0.01598 -0.01595 2.12453 A3 2.07283 0.00248 0.00000 0.01211 0.01210 2.08492 A4 2.05777 0.00056 0.00000 0.00433 0.00432 2.06209 A5 2.13832 -0.00288 0.00000 -0.01567 -0.01567 2.12265 A6 2.07216 0.00258 0.00000 0.01244 0.01242 2.08458 A7 2.09999 -0.00166 0.00000 -0.00585 -0.00597 2.09402 A8 2.12732 -0.00107 0.00000 -0.00556 -0.00569 2.12163 A9 2.00043 0.00184 0.00000 0.00312 0.00301 2.00344 A10 2.01617 -0.00106 0.00000 -0.00231 -0.00233 2.01384 A11 2.09681 0.00122 0.00000 0.00215 0.00214 2.09895 A12 2.09708 0.00140 0.00000 0.00301 0.00302 2.10010 A13 2.09636 -0.00122 0.00000 -0.00504 -0.00522 2.09114 A14 2.12665 -0.00133 0.00000 -0.00741 -0.00756 2.11909 A15 2.00092 0.00169 0.00000 0.00221 0.00205 2.00297 A16 2.09395 0.00122 0.00000 0.00114 0.00113 2.09508 A17 2.09305 0.00134 0.00000 0.00140 0.00142 2.09447 A18 2.01577 -0.00109 0.00000 -0.00429 -0.00430 2.01147 D1 -0.00190 0.00009 0.00000 0.00159 0.00161 -0.00029 D2 -2.95612 -0.00177 0.00000 -0.00660 -0.00655 -2.96267 D3 2.95981 0.00186 0.00000 0.00927 0.00930 2.96911 D4 0.00560 0.00000 0.00000 0.00108 0.00113 0.00673 D5 -2.92418 -0.00405 0.00000 -0.01735 -0.01735 -2.94153 D6 0.58793 -0.00155 0.00000 0.00870 0.00872 0.59665 D7 0.03590 -0.00244 0.00000 -0.01035 -0.01033 0.02557 D8 -2.73518 0.00005 0.00000 0.01569 0.01574 -2.71944 D9 2.92023 0.00404 0.00000 0.01650 0.01650 2.93673 D10 -0.60386 0.00174 0.00000 -0.01478 -0.01474 -0.61860 D11 -0.03251 0.00237 0.00000 0.00911 0.00912 -0.02339 D12 2.72659 0.00007 0.00000 -0.02217 -0.02213 2.70446 D13 2.71613 0.00374 0.00000 0.00276 0.00278 2.71891 D14 0.01330 0.00021 0.00000 0.00833 0.00833 0.02163 D15 -0.00614 -0.00029 0.00000 -0.00449 -0.00451 -0.01066 D16 -2.70897 -0.00382 0.00000 0.00109 0.00104 -2.70793 Item Value Threshold Converged? Maximum Force 0.020639 0.000450 NO RMS Force 0.004176 0.000300 NO Maximum Displacement 0.093042 0.001800 NO RMS Displacement 0.024760 0.001200 NO Predicted change in Energy=-9.234335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239360 -0.702115 -0.312254 2 6 0 -1.230909 0.694755 -0.310228 3 1 0 -1.817247 -1.216140 -1.096895 4 1 0 -1.801856 1.219047 -1.092943 5 6 0 -0.400306 -1.431896 0.497927 6 6 0 1.472767 -0.678068 -0.217022 7 1 0 -0.292702 -2.514412 0.343726 8 1 0 1.985697 -1.223228 0.588166 9 1 0 1.334236 -1.238930 -1.151630 10 6 0 -0.375370 1.410857 0.498534 11 6 0 1.459818 0.702328 -0.224015 12 1 0 -0.252896 2.491311 0.342828 13 1 0 1.320460 1.246571 -1.168920 14 1 0 1.981301 1.261340 0.566932 15 1 0 -0.107254 1.057156 1.504811 16 1 0 -0.116488 -1.078421 1.499871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396897 0.000000 3 H 1.101743 2.148059 0.000000 4 H 2.148660 1.101592 2.435239 0.000000 5 C 1.375858 2.421913 2.144232 3.394511 0.000000 6 C 2.713905 3.033677 3.447882 3.884512 2.141918 7 H 2.147299 3.406853 2.466808 4.275544 1.098725 8 H 3.388703 3.851276 4.159551 4.810030 2.396810 9 H 2.759732 3.320703 3.152041 3.984992 2.401440 10 C 2.422500 1.377986 3.394925 2.145798 2.842862 11 C 3.043979 2.692119 3.896357 3.414755 2.921673 12 H 3.405908 2.147231 4.273779 2.465637 3.929038 13 H 3.329254 2.747970 3.989404 3.123361 3.593550 14 H 3.873085 3.377680 4.830652 4.131495 3.595878 15 H 2.770997 2.165249 3.854975 3.105835 2.700940 16 H 2.164774 2.768130 3.107208 3.852467 1.099722 6 7 8 9 10 6 C 0.000000 7 H 2.608348 0.000000 8 H 1.099375 2.630210 0.000000 9 H 1.098749 2.551446 1.857831 0.000000 10 C 2.879451 3.929190 3.538513 3.559096 0.000000 11 C 1.380474 3.706895 2.154983 2.155161 2.095711 12 H 3.651891 5.005881 4.343880 4.320542 1.098464 13 H 2.152567 4.362956 3.103192 2.485599 2.383953 14 H 2.152788 4.413300 2.484663 3.102176 2.362400 15 H 2.910700 3.760134 3.228131 3.795600 1.099811 16 H 2.373549 1.851970 2.295944 3.026685 2.695589 11 12 13 14 15 11 C 0.000000 12 H 2.540701 0.000000 13 H 1.099303 2.512013 0.000000 14 H 1.100017 2.560213 1.857447 0.000000 15 H 2.360182 1.851544 3.036953 2.298558 0.000000 16 H 2.937276 3.755042 3.820059 3.278045 2.135602 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 -1.348398 -0.493847 -0.286317 2 6 0 -1.119513 0.884150 -0.278773 3 1 0 -2.016497 -0.904402 -1.060221 4 1 0 -1.616818 1.497776 -1.046663 5 6 0 -0.618268 -1.352878 0.502328 6 6 0 1.334915 -0.898592 -0.250343 7 1 0 -0.686146 -2.437631 0.341392 8 1 0 1.772120 -1.523843 0.541198 9 1 0 1.090030 -1.423573 -1.183979 10 6 0 -0.144902 1.450273 0.513995 11 6 0 1.539883 0.466580 -0.251415 12 1 0 0.143298 2.499019 0.360060 13 1 0 1.468410 1.033048 -1.190815 14 1 0 2.159531 0.930408 0.530209 15 1 0 0.085051 1.051189 1.512714 16 1 0 -0.261276 -1.056102 1.499258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3678928 3.8816051 2.4552594 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 125.1302771533 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= 0.693D+00 DiagD=T ESCF= 8.995338 Diff= 0.466D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.479222 Diff=-0.552D+01 RMSDP= 0.625D-02. It= 3 PL= 0.137D-01 DiagD=F ESCF= 3.086907 Diff=-0.392D+00 RMSDP= 0.287D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.028943 Diff=-0.580D-01 RMSDP= 0.405D-03. It= 5 PL= 0.599D-03 DiagD=F ESCF= 3.042952 Diff= 0.140D-01 RMSDP= 0.197D-03. 3-point extrapolation. It= 6 PL= 0.271D-03 DiagD=F ESCF= 3.042691 Diff=-0.260D-03 RMSDP= 0.178D-03. It= 7 PL= 0.267D-02 DiagD=F ESCF= 3.033512 Diff=-0.918D-02 RMSDP= 0.870D-03. It= 8 PL= 0.119D-02 DiagD=F ESCF= 3.044266 Diff= 0.108D-01 RMSDP= 0.432D-03. It= 9 PL= 0.628D-03 DiagD=F ESCF= 3.043032 Diff=-0.123D-02 RMSDP= 0.414D-03. It= 10 PL= 0.112D-03 DiagD=F ESCF= 3.042258 Diff=-0.773D-03 RMSDP= 0.218D-04. It= 11 PL= 0.637D-04 DiagD=F ESCF= 3.042606 Diff= 0.348D-03 RMSDP= 0.120D-04. It= 12 PL= 0.376D-04 DiagD=F ESCF= 3.042606 Diff=-0.890D-06 RMSDP= 0.152D-04. It= 13 PL= 0.681D-05 DiagD=F ESCF= 3.042605 Diff=-0.897D-06 RMSDP= 0.879D-06. It= 14 PL= 0.429D-05 DiagD=F ESCF= 3.042605 Diff= 0.514D-06 RMSDP= 0.520D-06. It= 15 PL= 0.272D-05 DiagD=F ESCF= 3.042605 Diff=-0.145D-08 RMSDP= 0.885D-06. It= 16 PL= 0.416D-06 DiagD=F ESCF= 3.042605 Diff=-0.250D-08 RMSDP= 0.731D-07. Energy= 0.111815869167 NIter= 17. Dipole moment= 0.208177 -0.025164 0.052229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003135761 -0.000062985 -0.002042191 2 6 -0.003075959 0.000231677 -0.002157402 3 1 -0.000192506 -0.000187373 -0.000699992 4 1 -0.000200157 0.000164349 -0.000619025 5 6 0.001174404 -0.001822147 0.002877699 6 6 0.000675344 -0.000955214 -0.000157339 7 1 0.000472257 -0.000085513 0.000095858 8 1 0.000479517 -0.000034752 0.000066987 9 1 0.000270615 -0.000020668 -0.000430974 10 6 -0.000080232 0.002234132 0.002483161 11 6 0.002106085 -0.000540566 -0.000492500 12 1 -0.000533055 0.001064980 0.000570479 13 1 0.000453555 0.000103473 -0.000714364 14 1 0.001043013 0.000098836 0.000128451 15 1 0.000187190 -0.000669498 0.000746947 16 1 0.000355691 0.000481269 0.000344207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135761 RMS 0.001168463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004014722 RMS 0.000935064 Search for a saddle point. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 Eigenvalues --- -0.04892 0.00267 0.01903 0.02118 0.02139 Eigenvalues --- 0.02248 0.02277 0.02327 0.02365 0.02399 Eigenvalues --- 0.02427 0.02553 0.02701 0.02920 0.03111 Eigenvalues --- 0.07258 0.11855 0.14886 0.14938 0.15076 Eigenvalues --- 0.15779 0.15855 0.15899 0.16000 0.16078 Eigenvalues --- 0.16136 0.16536 0.21363 0.34323 0.34856 Eigenvalues --- 0.35488 0.35704 0.36557 0.36633 0.36677 Eigenvalues --- 0.36706 0.36966 0.37221 0.46922 0.49113 Eigenvalues --- 0.49615 0.671011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.07093 -0.00624 -0.09527 0.11970 -0.00470 R6 R7 R8 R9 R10 1 -0.10074 0.18144 0.34079 -0.01833 0.05583 R11 R12 R13 R14 R15 1 0.06817 -0.00478 0.14729 -0.00227 -0.00209 R16 R17 R18 R19 R20 1 -0.08954 0.10386 0.46479 -0.01576 0.12194 R21 R22 R23 R24 R25 1 0.13475 -0.01238 0.31283 -0.00946 -0.00641 R26 A1 A2 A3 A4 1 0.12964 -0.03659 0.06624 -0.02928 -0.04076 A5 A6 A7 A8 A9 1 0.07498 -0.03369 0.04481 0.03924 0.01126 A10 A11 A12 A13 A14 1 0.01046 0.04055 0.04084 0.03873 0.05843 A15 A16 A17 A18 D1 1 0.01576 0.05832 0.04739 0.01898 -0.00785 D2 D3 D4 D5 D6 1 -0.00735 -0.00871 -0.00821 0.12003 -0.16494 D7 D8 D9 D10 D11 1 0.11863 -0.16634 -0.12117 0.20084 -0.12015 D12 D13 D14 D15 D16 1 0.20186 0.28207 -0.04164 0.02290 -0.30081 RFO step: Lambda0=2.189618542D-06 Lambda=-3.03974618D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02159957 RMS(Int)= 0.00023435 Iteration 2 RMS(Cart)= 0.00026086 RMS(Int)= 0.00006909 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63975 0.00215 0.00000 0.00667 0.00672 2.64648 R2 2.08199 0.00069 0.00000 0.00317 0.00317 2.08516 R3 2.60000 0.00401 0.00000 0.01298 0.01297 2.61297 R4 5.12854 0.00117 0.00000 0.06356 0.06364 5.19217 R5 2.08171 0.00062 0.00000 0.00276 0.00276 2.08447 R6 2.60402 0.00370 0.00000 0.01525 0.01526 2.61928 R7 5.08737 0.00122 0.00000 0.02934 0.02933 5.11670 R8 4.04764 -0.00031 0.00000 0.03435 0.03434 4.08198 R9 2.07629 0.00058 0.00000 0.00173 0.00177 2.07806 R10 4.52931 0.00024 0.00000 0.03921 0.03919 4.56850 R11 4.53806 0.00033 0.00000 0.03419 0.03425 4.57231 R12 2.07817 0.00025 0.00000 0.00247 0.00250 2.08068 R13 4.92906 -0.00078 0.00000 0.02705 0.02699 4.95605 R14 2.07752 0.00018 0.00000 0.00092 0.00093 2.07845 R15 2.07633 0.00019 0.00000 0.00120 0.00118 2.07751 R16 2.60872 0.00053 0.00000 0.00482 0.00477 2.61349 R17 4.48536 0.00072 0.00000 -0.00052 -0.00059 4.48477 R18 3.96032 0.00043 0.00000 -0.02510 -0.02510 3.93522 R19 2.07580 0.00048 0.00000 0.00189 0.00195 2.07774 R20 4.50502 0.00031 0.00000 0.00236 0.00231 4.50733 R21 4.46429 0.00074 0.00000 0.00388 0.00391 4.46820 R22 2.07834 0.00050 0.00000 0.00377 0.00371 2.08205 R23 4.80123 0.00074 0.00000 -0.03030 -0.03040 4.77083 R24 2.07738 0.00046 0.00000 0.00257 0.00259 2.07997 R25 2.07873 0.00030 0.00000 0.00207 0.00206 2.08079 R26 4.46010 0.00096 0.00000 -0.01417 -0.01405 4.44605 A1 2.06094 0.00045 0.00000 0.00706 0.00698 2.06792 A2 2.12453 -0.00101 0.00000 -0.01650 -0.01633 2.10820 A3 2.08492 0.00060 0.00000 0.00971 0.00964 2.09457 A4 2.06209 0.00056 0.00000 0.00813 0.00809 2.07017 A5 2.12265 -0.00121 0.00000 -0.01729 -0.01716 2.10549 A6 2.08458 0.00070 0.00000 0.00977 0.00969 2.09427 A7 2.09402 0.00037 0.00000 0.00556 0.00553 2.09955 A8 2.12163 -0.00013 0.00000 -0.00262 -0.00264 2.11899 A9 2.00344 -0.00003 0.00000 -0.00079 -0.00079 2.00265 A10 2.01384 0.00004 0.00000 0.00152 0.00150 2.01534 A11 2.09895 -0.00004 0.00000 0.00156 0.00152 2.10047 A12 2.10010 -0.00008 0.00000 0.00095 0.00096 2.10107 A13 2.09114 0.00061 0.00000 0.00316 0.00303 2.09417 A14 2.11909 -0.00038 0.00000 -0.00859 -0.00861 2.11047 A15 2.00297 -0.00002 0.00000 -0.00274 -0.00282 2.00015 A16 2.09508 -0.00023 0.00000 -0.00461 -0.00476 2.09033 A17 2.09447 0.00001 0.00000 -0.00264 -0.00272 2.09175 A18 2.01147 0.00003 0.00000 -0.00337 -0.00349 2.00797 D1 -0.00029 0.00004 0.00000 0.00627 0.00631 0.00602 D2 -2.96267 -0.00035 0.00000 0.00123 0.00127 -2.96140 D3 2.96911 0.00036 0.00000 0.00916 0.00928 2.97839 D4 0.00673 -0.00002 0.00000 0.00412 0.00423 0.01096 D5 -2.94153 -0.00043 0.00000 -0.00919 -0.00927 -2.95079 D6 0.59665 -0.00106 0.00000 -0.01541 -0.01538 0.58127 D7 0.02557 -0.00012 0.00000 -0.00656 -0.00657 0.01900 D8 -2.71944 -0.00075 0.00000 -0.01278 -0.01269 -2.73213 D9 2.93673 0.00053 0.00000 0.01892 0.01899 2.95572 D10 -0.61860 0.00110 0.00000 -0.00471 -0.00459 -0.62319 D11 -0.02339 0.00016 0.00000 0.01404 0.01409 -0.00931 D12 2.70446 0.00073 0.00000 -0.00959 -0.00949 2.69497 D13 2.71891 -0.00039 0.00000 -0.00376 -0.00376 2.71515 D14 0.02163 0.00007 0.00000 0.02423 0.02420 0.04583 D15 -0.01066 -0.00017 0.00000 -0.01539 -0.01542 -0.02607 D16 -2.70793 0.00029 0.00000 0.01261 0.01255 -2.69539 Item Value Threshold Converged? Maximum Force 0.004015 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.076587 0.001800 NO RMS Displacement 0.021574 0.001200 NO Predicted change in Energy=-1.536365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257838 -0.704906 -0.322949 2 6 0 -1.244073 0.695480 -0.321291 3 1 0 -1.838894 -1.224516 -1.103920 4 1 0 -1.818549 1.230298 -1.096321 5 6 0 -0.408609 -1.422083 0.499480 6 6 0 1.487519 -0.675064 -0.216515 7 1 0 -0.294971 -2.507917 0.367922 8 1 0 1.998473 -1.217500 0.592435 9 1 0 1.351211 -1.238189 -1.150823 10 6 0 -0.368491 1.392252 0.496655 11 6 0 1.461757 0.707678 -0.223111 12 1 0 -0.240226 2.476508 0.366947 13 1 0 1.328480 1.247220 -1.173172 14 1 0 1.991893 1.269428 0.561636 15 1 0 -0.110410 1.016628 1.499754 16 1 0 -0.117380 -1.045162 1.492162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400455 0.000000 3 H 1.103420 2.157013 0.000000 4 H 2.158129 1.103052 2.454910 0.000000 5 C 1.382723 2.419864 2.157693 3.401418 0.000000 6 C 2.747580 3.057934 3.486316 3.915935 2.160090 7 H 2.157606 3.411388 2.489405 4.294131 1.099662 8 H 3.421145 3.874079 4.195599 4.838726 2.417548 9 H 2.788710 3.341063 3.190479 4.017933 2.419563 10 C 2.420900 1.386062 3.401675 2.160201 2.814622 11 C 3.066196 2.707638 3.924729 3.434536 2.925114 12 H 3.410702 2.157184 4.291476 2.487026 3.904476 13 H 3.350032 2.765528 4.018274 3.148013 3.597280 14 H 3.904002 3.403006 4.865055 4.155697 3.607008 15 H 2.757266 2.168994 3.845712 3.114964 2.652694 16 H 2.170495 2.754612 3.120164 3.843429 1.101046 6 7 8 9 10 6 C 0.000000 7 H 2.622630 0.000000 8 H 1.099869 2.641111 0.000000 9 H 1.099373 2.574628 1.859657 0.000000 10 C 2.868306 3.902986 3.524556 3.548349 0.000000 11 C 1.382998 3.711532 2.158585 2.158534 2.082430 12 H 3.641145 4.984726 4.325310 4.316859 1.099495 13 H 2.153059 4.371684 3.105013 2.485614 2.385176 14 H 2.154289 4.419910 2.487127 3.103407 2.364471 15 H 2.891501 3.706417 3.203427 3.774401 1.101775 16 H 2.373236 1.853405 2.305654 3.029751 2.644821 11 12 13 14 15 11 C 0.000000 12 H 2.524614 0.000000 13 H 1.100674 2.518720 0.000000 14 H 1.101106 2.545054 1.857462 0.000000 15 H 2.352749 1.852392 3.044357 2.315956 0.000000 16 H 2.916896 3.699103 3.801254 3.266839 2.061816 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 -1.364799 -0.497790 -0.290444 2 6 0 -1.135136 0.883668 -0.280328 3 1 0 -2.038345 -0.913642 -1.059170 4 1 0 -1.639377 1.508527 -1.036645 5 6 0 -0.616129 -1.345634 0.504903 6 6 0 1.354089 -0.892317 -0.255840 7 1 0 -0.674670 -2.434604 0.363575 8 1 0 1.795259 -1.515265 0.536003 9 1 0 1.109291 -1.418101 -1.189781 10 6 0 -0.142431 1.428806 0.518753 11 6 0 1.541784 0.477882 -0.253049 12 1 0 0.148285 2.481635 0.392558 13 1 0 1.469685 1.041239 -1.195872 14 1 0 2.171630 0.943174 0.521050 15 1 0 0.079547 1.007632 1.512355 16 1 0 -0.245581 -1.028285 1.491963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040407 3.8204895 2.4460383 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 124.8928680325 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= 8.821604 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.437443 Diff=-0.538D+01 RMSDP= 0.584D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.078141 Diff=-0.359D+00 RMSDP= 0.244D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.032787 Diff=-0.454D-01 RMSDP= 0.230D-03. It= 5 PL= 0.571D-03 DiagD=F ESCF= 3.044720 Diff= 0.119D-01 RMSDP= 0.110D-03. It= 6 PL= 0.253D-03 DiagD=F ESCF= 3.044641 Diff=-0.798D-04 RMSDP= 0.109D-03. It= 7 PL= 0.642D-04 DiagD=F ESCF= 3.044589 Diff=-0.520D-04 RMSDP= 0.245D-04. It= 8 PL= 0.356D-04 DiagD=F ESCF= 3.044606 Diff= 0.173D-04 RMSDP= 0.183D-04. 3-point extrapolation. It= 9 PL= 0.207D-04 DiagD=F ESCF= 3.044604 Diff=-0.166D-05 RMSDP= 0.325D-04. It= 10 PL= 0.663D-04 DiagD=F ESCF= 3.044602 Diff=-0.208D-05 RMSDP= 0.241D-04. It= 11 PL= 0.268D-04 DiagD=F ESCF= 3.044606 Diff= 0.366D-05 RMSDP= 0.181D-04. It= 12 PL= 0.163D-04 DiagD=F ESCF= 3.044604 Diff=-0.162D-05 RMSDP= 0.346D-04. It= 13 PL= 0.177D-05 DiagD=F ESCF= 3.044600 Diff=-0.387D-05 RMSDP= 0.516D-05. 4-point extrapolation. It= 14 PL= 0.127D-05 DiagD=F ESCF= 3.044602 Diff= 0.191D-05 RMSDP= 0.393D-05. It= 15 PL= 0.281D-05 DiagD=F ESCF= 3.044602 Diff=-0.202D-06 RMSDP= 0.164D-04. It= 16 PL= 0.136D-05 DiagD=F ESCF= 3.044601 Diff=-0.855D-06 RMSDP= 0.256D-05. It= 17 PL= 0.697D-06 DiagD=F ESCF= 3.044602 Diff= 0.921D-06 RMSDP= 0.192D-05. 3-point extrapolation. It= 18 PL= 0.501D-06 DiagD=F ESCF= 3.044602 Diff=-0.183D-07 RMSDP= 0.482D-05. It= 19 PL= 0.199D-05 DiagD=F ESCF= 3.044602 Diff=-0.861D-08 RMSDP= 0.224D-05. It= 20 PL= 0.597D-06 DiagD=F ESCF= 3.044602 Diff= 0.171D-07 RMSDP= 0.169D-05. It= 21 PL= 0.448D-06 DiagD=F ESCF= 3.044602 Diff=-0.141D-07 RMSDP= 0.482D-05. It= 22 PL= 0.174D-06 DiagD=F ESCF= 3.044602 Diff=-0.667D-07 RMSDP= 0.104D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.044602 Diff= 0.479D-07 RMSDP= 0.820D-07. Energy= 0.111889259462 NIter= 24. Dipole moment= 0.213294 -0.020332 0.048440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002125752 0.001155359 0.001500703 2 6 0.001654577 -0.001273646 0.001187657 3 1 0.000930482 0.000504236 0.001096130 4 1 0.001100913 -0.000586219 0.000940006 5 6 -0.000507747 0.000506022 -0.002046747 6 6 -0.002614624 -0.000352803 0.000542106 7 1 0.000052330 0.001161166 -0.000286890 8 1 -0.000119429 0.000280038 -0.000401948 9 1 0.000099846 0.000317220 0.000380656 10 6 -0.003097271 0.000140985 -0.001398865 11 6 0.001473099 -0.001348009 -0.001018282 12 1 -0.000934531 0.000088290 0.000131796 13 1 0.000218488 -0.000177376 -0.000002380 14 1 0.000288301 -0.000209151 -0.000011807 15 1 -0.000235464 0.000250534 -0.000134440 16 1 -0.000434721 -0.000456647 -0.000477695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097271 RMS 0.001030758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002926414 RMS 0.000886228 Search for a saddle point. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 Eigenvalues --- -0.05155 0.00007 0.01964 0.02121 0.02137 Eigenvalues --- 0.02242 0.02282 0.02349 0.02370 0.02399 Eigenvalues --- 0.02540 0.02589 0.02804 0.03057 0.03259 Eigenvalues --- 0.07365 0.12581 0.14860 0.14958 0.15094 Eigenvalues --- 0.15754 0.15852 0.15899 0.16001 0.16075 Eigenvalues --- 0.16154 0.16750 0.21391 0.34334 0.34928 Eigenvalues --- 0.35656 0.35790 0.36550 0.36671 0.36720 Eigenvalues --- 0.36957 0.37219 0.37412 0.46816 0.49197 Eigenvalues --- 0.49536 0.683621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.09233 0.00688 -0.06596 0.12387 0.00856 R6 R7 R8 R9 R10 1 -0.07382 0.19024 0.31692 -0.01095 0.04246 R11 R12 R13 R14 R15 1 0.06323 0.00073 0.10103 -0.00001 0.00049 R16 R17 R18 R19 R20 1 -0.08333 0.11577 0.47410 -0.00932 0.12336 R21 R22 R23 R24 R25 1 0.13359 -0.00901 0.31375 -0.00837 -0.00576 R26 A1 A2 A3 A4 1 0.14600 -0.02405 0.03616 -0.01036 -0.02878 A5 A6 A7 A8 A9 1 0.04544 -0.01559 0.05045 0.03274 0.00911 A10 A11 A12 A13 A14 1 0.00800 0.04210 0.04221 0.04728 0.05709 A15 A16 A17 A18 D1 1 0.01930 0.06196 0.05257 0.02250 -0.01659 D2 D3 D4 D5 D6 1 -0.02183 -0.00602 -0.01125 0.10055 -0.18031 D7 D8 D9 D10 D11 1 0.11006 -0.17080 -0.10999 0.22194 -0.11411 D12 D13 D14 D15 D16 1 0.21783 0.28594 -0.04625 0.01761 -0.31458 RFO step: Lambda0=5.994803591D-06 Lambda=-1.17955152D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.02983450 RMS(Int)= 0.00051945 Iteration 2 RMS(Cart)= 0.00041202 RMS(Int)= 0.00021851 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64648 -0.00267 0.00000 0.00144 0.00149 2.64797 R2 2.08516 -0.00150 0.00000 0.00261 0.00261 2.08778 R3 2.61297 -0.00293 0.00000 0.01039 0.01050 2.62347 R4 5.19217 -0.00166 0.00000 -0.06938 -0.06957 5.12261 R5 2.08447 -0.00152 0.00000 0.00347 0.00347 2.08793 R6 2.61928 -0.00280 0.00000 0.00189 0.00195 2.62123 R7 5.11670 -0.00089 0.00000 0.03403 0.03403 5.15073 R8 4.08198 -0.00007 0.00000 -0.13524 -0.13542 3.94656 R9 2.07806 -0.00105 0.00000 0.00134 0.00136 2.07942 R10 4.56850 -0.00019 0.00000 -0.09501 -0.09478 4.47372 R11 4.57231 -0.00011 0.00000 -0.05620 -0.05604 4.51627 R12 2.08068 -0.00053 0.00000 -0.00069 -0.00068 2.08000 R13 4.95605 -0.00009 0.00000 -0.13645 -0.13647 4.81958 R14 2.07845 -0.00040 0.00000 0.00071 0.00060 2.07905 R15 2.07751 -0.00045 0.00000 0.00012 0.00004 2.07756 R16 2.61349 -0.00044 0.00000 0.00398 0.00392 2.61741 R17 4.48477 -0.00041 0.00000 -0.03492 -0.03496 4.44981 R18 3.93522 0.00095 0.00000 0.07532 0.07522 4.01045 R19 2.07774 -0.00082 0.00000 0.00009 0.00011 2.07786 R20 4.50733 0.00042 0.00000 0.04337 0.04355 4.55088 R21 4.46820 0.00062 0.00000 0.04938 0.04949 4.51769 R22 2.08205 -0.00020 0.00000 -0.00177 -0.00171 2.08035 R23 4.77083 0.00134 0.00000 0.10028 0.10024 4.87107 R24 2.07997 -0.00032 0.00000 -0.00268 -0.00277 2.07720 R25 2.08079 -0.00027 0.00000 -0.00272 -0.00277 2.07802 R26 4.44605 -0.00013 0.00000 0.02974 0.02961 4.47566 A1 2.06792 -0.00051 0.00000 0.00480 0.00477 2.07269 A2 2.10820 0.00136 0.00000 -0.00821 -0.00823 2.09996 A3 2.09457 -0.00092 0.00000 0.00143 0.00139 2.09596 A4 2.07017 -0.00057 0.00000 0.00207 0.00202 2.07219 A5 2.10549 0.00143 0.00000 -0.00647 -0.00639 2.09910 A6 2.09427 -0.00093 0.00000 0.00372 0.00369 2.09796 A7 2.09955 -0.00037 0.00000 -0.01100 -0.01161 2.08794 A8 2.11899 0.00012 0.00000 -0.00687 -0.00748 2.11151 A9 2.00265 0.00012 0.00000 -0.00319 -0.00385 1.99880 A10 2.01534 0.00011 0.00000 -0.00528 -0.00595 2.00939 A11 2.10047 -0.00013 0.00000 -0.00852 -0.00896 2.09151 A12 2.10107 -0.00013 0.00000 -0.00733 -0.00782 2.09324 A13 2.09417 -0.00026 0.00000 0.00225 0.00218 2.09635 A14 2.11047 0.00011 0.00000 0.00332 0.00323 2.11370 A15 2.00015 0.00009 0.00000 0.00163 0.00158 2.00172 A16 2.09033 0.00008 0.00000 0.00396 0.00390 2.09423 A17 2.09175 -0.00003 0.00000 0.00375 0.00363 2.09538 A18 2.00797 0.00007 0.00000 0.00564 0.00543 2.01340 D1 0.00602 0.00000 0.00000 -0.01040 -0.01041 -0.00439 D2 -2.96140 0.00049 0.00000 -0.00637 -0.00639 -2.96780 D3 2.97839 -0.00054 0.00000 -0.02354 -0.02361 2.95478 D4 0.01096 -0.00005 0.00000 -0.01951 -0.01959 -0.00863 D5 -2.95079 0.00053 0.00000 -0.02146 -0.02134 -2.97213 D6 0.58127 0.00092 0.00000 0.04287 0.04280 0.62407 D7 0.01900 0.00003 0.00000 -0.03449 -0.03440 -0.01540 D8 -2.73213 0.00042 0.00000 0.02985 0.02973 -2.70239 D9 2.95572 -0.00043 0.00000 -0.00187 -0.00185 2.95387 D10 -0.62319 -0.00057 0.00000 0.01758 0.01748 -0.60570 D11 -0.00931 0.00003 0.00000 0.00240 0.00241 -0.00690 D12 2.69497 -0.00012 0.00000 0.02185 0.02175 2.71671 D13 2.71515 -0.00011 0.00000 -0.02873 -0.02829 2.68686 D14 0.04583 -0.00042 0.00000 -0.06200 -0.06185 -0.01602 D15 -0.02607 0.00030 0.00000 0.03347 0.03338 0.00730 D16 -2.69539 -0.00002 0.00000 0.00020 -0.00018 -2.69557 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.072675 0.001800 NO RMS Displacement 0.029777 0.001200 NO Predicted change in Energy=-3.809106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246967 -0.698564 -0.323170 2 6 0 -1.253972 0.702662 -0.324673 3 1 0 -1.818087 -1.233769 -1.102893 4 1 0 -1.827173 1.230024 -1.108321 5 6 0 -0.370151 -1.394133 0.498230 6 6 0 1.461960 -0.698275 -0.223356 7 1 0 -0.258850 -2.482193 0.377517 8 1 0 1.991901 -1.250788 0.566772 9 1 0 1.334985 -1.243505 -1.169544 10 6 0 -0.391575 1.407067 0.502443 11 6 0 1.469597 0.686773 -0.219433 12 1 0 -0.270428 2.492671 0.376704 13 1 0 1.341876 1.239602 -1.160881 14 1 0 1.991430 1.232395 0.580061 15 1 0 -0.123153 1.026911 1.500115 16 1 0 -0.111502 -1.016722 1.499317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401244 0.000000 3 H 1.104804 2.161855 0.000000 4 H 2.161609 1.104887 2.463816 0.000000 5 C 1.388279 2.419681 2.164678 3.404426 0.000000 6 C 2.710766 3.057643 3.437885 3.914065 2.088429 7 H 2.156077 3.409786 2.486241 4.295102 1.100380 8 H 3.404000 3.891829 4.159817 4.852390 2.367390 9 H 2.771243 3.347248 3.153792 4.015139 2.389906 10 C 2.418061 1.387097 3.403831 2.164913 2.801285 11 C 3.051170 2.725648 3.908689 3.457447 2.868777 12 H 3.409902 2.159495 4.297768 2.494601 3.889981 13 H 3.340712 2.779564 4.013265 3.169500 3.552498 14 H 3.877066 3.410541 4.840116 4.175209 3.533045 15 H 2.750380 2.171115 3.841762 3.122319 2.631774 16 H 2.170707 2.754716 3.119462 3.845930 1.100688 6 7 8 9 10 6 C 0.000000 7 H 2.550411 0.000000 8 H 1.100185 2.572558 0.000000 9 H 1.099395 2.543237 1.856443 0.000000 10 C 2.897386 3.893529 3.570614 3.578000 0.000000 11 C 1.385075 3.658718 2.155240 2.155645 2.122237 12 H 3.680133 4.974877 4.378098 4.350546 1.099555 13 H 2.156095 4.333676 3.099896 2.483133 2.408224 14 H 2.157152 4.347752 2.483218 3.101954 2.390658 15 H 2.908471 3.686794 3.245381 3.795792 1.100872 16 H 2.354739 1.851419 2.312732 3.044105 2.635708 11 12 13 14 15 11 C 0.000000 12 H 2.577661 0.000000 13 H 1.099207 2.556144 0.000000 14 H 1.099638 2.597239 1.858185 0.000000 15 H 2.368416 1.852618 3.045069 2.315207 0.000000 16 H 2.890652 3.688002 3.778884 3.213390 2.043667 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 1.207467 0.788609 -0.283127 2 6 0 1.314871 -0.608500 -0.288948 3 1 0 1.759345 1.367292 -1.045458 4 1 0 1.945049 -1.089481 -1.058564 5 6 0 0.261507 1.415453 0.516590 6 6 0 -1.496175 0.594051 -0.256320 7 1 0 0.075800 2.493372 0.396422 8 1 0 -2.085193 1.103178 0.521019 9 1 0 -1.383427 1.151820 -1.196985 10 6 0 0.483426 -1.377025 0.512368 11 6 0 -1.404673 -0.787997 -0.257059 12 1 0 0.443754 -2.467852 0.379920 13 1 0 -1.212644 -1.325433 -1.196498 14 1 0 -1.907188 -1.373646 0.526330 15 1 0 0.161982 -1.022171 1.503666 16 1 0 0.003984 1.015372 1.509127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4111632 3.8453191 2.4624264 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 125.0400447308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.734D+00 DiagD=T ESCF= 102.376426 Diff= 0.980D+02 RMSDP= 0.243D+00. It= 2 PL= 0.484D-01 DiagD=T ESCF= 20.827914 Diff=-0.815D+02 RMSDP= 0.470D-01. It= 3 PL= 0.281D-01 DiagD=F ESCF= 6.180986 Diff=-0.146D+02 RMSDP= 0.419D-01. It= 4 PL= 0.760D-02 DiagD=F ESCF= -0.721809 Diff=-0.690D+01 RMSDP= 0.664D-02. It= 5 PL= 0.547D-02 DiagD=F ESCF= 3.110454 Diff= 0.383D+01 RMSDP= 0.325D-02. It= 6 PL= 0.171D-02 DiagD=F ESCF= 3.052522 Diff=-0.579D-01 RMSDP= 0.167D-02. It= 7 PL= 0.837D-03 DiagD=F ESCF= 3.040420 Diff=-0.121D-01 RMSDP= 0.573D-03. It= 8 PL= 0.426D-03 DiagD=F ESCF= 3.041979 Diff= 0.156D-02 RMSDP= 0.394D-03. It= 9 PL= 0.273D-03 DiagD=F ESCF= 3.041257 Diff=-0.723D-03 RMSDP= 0.780D-03. It= 10 PL= 0.876D-04 DiagD=F ESCF= 3.039387 Diff=-0.187D-02 RMSDP= 0.129D-03. 4-point extrapolation. It= 11 PL= 0.649D-04 DiagD=F ESCF= 3.040414 Diff= 0.103D-02 RMSDP= 0.618D-04. It= 12 PL= 0.204D-04 DiagD=F ESCF= 3.040519 Diff= 0.105D-03 RMSDP= 0.691D-04. It= 13 PL= 0.132D-04 DiagD=F ESCF= 3.040378 Diff=-0.141D-03 RMSDP= 0.294D-04. It= 14 PL= 0.950D-05 DiagD=F ESCF= 3.040378 Diff= 0.350D-06 RMSDP= 0.205D-04. 3-point extrapolation. It= 15 PL= 0.700D-05 DiagD=F ESCF= 3.040376 Diff=-0.200D-05 RMSDP= 0.459D-04. It= 16 PL= 0.269D-04 DiagD=F ESCF= 3.040375 Diff=-0.149D-05 RMSDP= 0.221D-04. It= 17 PL= 0.837D-05 DiagD=F ESCF= 3.040378 Diff= 0.289D-05 RMSDP= 0.193D-04. It= 18 PL= 0.648D-05 DiagD=F ESCF= 3.040376 Diff=-0.172D-05 RMSDP= 0.401D-04. It= 19 PL= 0.483D-05 DiagD=F ESCF= 3.040371 Diff=-0.485D-05 RMSDP= 0.596D-05. 4-point extrapolation. It= 20 PL= 0.340D-05 DiagD=F ESCF= 3.040374 Diff= 0.281D-05 RMSDP= 0.269D-05. It= 21 PL= 0.810D-06 DiagD=F ESCF= 3.040374 Diff= 0.271D-06 RMSDP= 0.277D-05. It= 22 PL= 0.732D-06 DiagD=F ESCF= 3.040374 Diff=-0.333D-06 RMSDP= 0.135D-05. It= 23 PL= 0.469D-06 DiagD=F ESCF= 3.040374 Diff=-0.356D-08 RMSDP= 0.962D-06. 3-point extrapolation. It= 24 PL= 0.346D-06 DiagD=F ESCF= 3.040374 Diff=-0.439D-08 RMSDP= 0.215D-05. It= 25 PL= 0.133D-05 DiagD=F ESCF= 3.040374 Diff=-0.327D-08 RMSDP= 0.104D-05. It= 26 PL= 0.418D-06 DiagD=F ESCF= 3.040374 Diff= 0.635D-08 RMSDP= 0.905D-06. It= 27 PL= 0.319D-06 DiagD=F ESCF= 3.040374 Diff=-0.377D-08 RMSDP= 0.187D-05. It= 28 PL= 0.225D-06 DiagD=F ESCF= 3.040374 Diff=-0.106D-07 RMSDP= 0.281D-06. 4-point extrapolation. It= 29 PL= 0.151D-06 DiagD=F ESCF= 3.040374 Diff= 0.608D-08 RMSDP= 0.128D-06. It= 30 PL= 0.446D-07 DiagD=F ESCF= 3.040374 Diff= 0.597D-09 RMSDP= 0.131D-06. It= 31 PL= 0.418D-07 DiagD=F ESCF= 3.040374 Diff=-0.742D-09 RMSDP= 0.642D-07. Energy= 0.111733865609 NIter= 32. Dipole moment= -0.218707 -0.011516 0.045906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932815 0.006577627 -0.000623585 2 6 0.001461266 -0.006223527 0.000054447 3 1 0.001363577 0.001197073 0.002383672 4 1 0.001388224 -0.001103194 0.002468969 5 6 0.000307233 -0.000498154 -0.003025405 6 6 -0.004048864 -0.003371617 0.001530827 7 1 0.000076303 0.000705073 -0.000149807 8 1 0.001183656 0.000008549 0.000014529 9 1 0.000581287 0.000060178 -0.000726264 10 6 0.002158642 -0.000710619 -0.003714261 11 6 -0.004900379 0.003780488 0.001457767 12 1 -0.000375387 -0.000678566 -0.000164898 13 1 0.000374909 0.000026567 -0.000231033 14 1 0.000832582 -0.000054804 -0.000117466 15 1 -0.000721691 0.000593126 0.000183017 16 1 -0.000614171 -0.000308202 0.000659492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006577627 RMS 0.002085379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007453526 RMS 0.001492700 Search for a saddle point. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 Eigenvalues --- -0.06860 0.00745 0.01941 0.02118 0.02135 Eigenvalues --- 0.02211 0.02261 0.02328 0.02372 0.02399 Eigenvalues --- 0.02546 0.02581 0.03017 0.03059 0.03274 Eigenvalues --- 0.07450 0.12860 0.14830 0.14995 0.15056 Eigenvalues --- 0.15744 0.15833 0.15887 0.15999 0.16079 Eigenvalues --- 0.16187 0.16909 0.21463 0.34317 0.34812 Eigenvalues --- 0.35612 0.35646 0.36530 0.36552 0.36683 Eigenvalues --- 0.36952 0.37275 0.37514 0.47647 0.49334 Eigenvalues --- 0.49486 0.684521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12051 0.01178 -0.10560 0.15346 0.01208 R6 R7 R8 R9 R10 1 -0.09598 0.14123 0.40605 -0.02472 0.09098 R11 R12 R13 R14 R15 1 0.10592 -0.02071 0.19248 -0.01399 -0.01694 R16 R17 R18 R19 R20 1 -0.12590 0.12872 0.40777 -0.01805 0.08915 R21 R22 R23 R24 R25 1 0.08357 -0.00965 0.22660 -0.01151 -0.00878 R26 A1 A2 A3 A4 1 0.11876 -0.02388 0.04187 -0.01663 -0.02485 A5 A6 A7 A8 A9 1 0.03728 -0.01218 0.04554 0.05452 0.02128 A10 A11 A12 A13 A14 1 0.01552 0.05024 0.06012 0.05359 0.04625 A15 A16 A17 A18 D1 1 0.01182 0.05389 0.04670 0.00924 -0.00364 D2 D3 D4 D5 D6 1 -0.00389 0.00290 0.00265 0.10879 -0.20323 D7 D8 D9 D10 D11 1 0.11477 -0.19725 -0.11213 0.20213 -0.11119 D12 D13 D14 D15 D16 1 0.20308 0.29947 0.01248 -0.01207 -0.29906 RFO step: Lambda0=2.595174399D-04 Lambda=-4.37740533D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01701984 RMS(Int)= 0.00016885 Iteration 2 RMS(Cart)= 0.00023741 RMS(Int)= 0.00006958 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64797 -0.00745 0.00000 -0.00608 -0.00604 2.64193 R2 2.08778 -0.00297 0.00000 -0.00579 -0.00579 2.08199 R3 2.62347 -0.00143 0.00000 -0.01293 -0.01291 2.61056 R4 5.12261 -0.00162 0.00000 0.00353 0.00350 5.12611 R5 2.08793 -0.00300 0.00000 -0.00606 -0.00606 2.08187 R6 2.62123 -0.00199 0.00000 -0.01117 -0.01119 2.61005 R7 5.15073 -0.00187 0.00000 -0.02113 -0.02104 5.12968 R8 3.94656 -0.00090 0.00000 0.05596 0.05592 4.00248 R9 2.07942 -0.00079 0.00000 -0.00244 -0.00240 2.07701 R10 4.47372 0.00045 0.00000 0.03933 0.03938 4.51310 R11 4.51627 0.00006 0.00000 0.01915 0.01913 4.53540 R12 2.08000 0.00066 0.00000 -0.00039 -0.00043 2.07957 R13 4.81958 0.00020 0.00000 0.05059 0.05054 4.87011 R14 2.07905 0.00036 0.00000 -0.00013 -0.00015 2.07890 R15 2.07756 0.00050 0.00000 0.00010 0.00011 2.07767 R16 2.61741 0.00308 0.00000 -0.00522 -0.00526 2.61215 R17 4.44981 -0.00067 0.00000 0.01815 0.01824 4.46805 R18 4.01045 -0.00151 0.00000 -0.00005 -0.00009 4.01035 R19 2.07786 -0.00068 0.00000 -0.00169 -0.00167 2.07619 R20 4.55088 -0.00019 0.00000 -0.01007 -0.01002 4.54086 R21 4.51769 0.00023 0.00000 0.00303 0.00301 4.52069 R22 2.08035 0.00019 0.00000 -0.00029 -0.00028 2.08007 R23 4.87107 -0.00002 0.00000 0.00172 0.00169 4.87276 R24 2.07720 0.00026 0.00000 0.00085 0.00083 2.07803 R25 2.07802 0.00018 0.00000 0.00089 0.00090 2.07892 R26 4.47566 -0.00092 0.00000 -0.00061 -0.00065 4.47501 A1 2.07269 -0.00102 0.00000 -0.00756 -0.00759 2.06510 A2 2.09996 0.00232 0.00000 0.01631 0.01638 2.11634 A3 2.09596 -0.00133 0.00000 -0.00796 -0.00801 2.08795 A4 2.07219 -0.00106 0.00000 -0.00669 -0.00675 2.06544 A5 2.09910 0.00266 0.00000 0.01638 0.01650 2.11560 A6 2.09796 -0.00164 0.00000 -0.00917 -0.00922 2.08874 A7 2.08794 -0.00004 0.00000 0.00512 0.00487 2.09281 A8 2.11151 -0.00032 0.00000 0.00621 0.00602 2.11753 A9 1.99880 -0.00001 0.00000 0.00382 0.00358 2.00238 A10 2.00939 0.00022 0.00000 0.00255 0.00249 2.01188 A11 2.09151 -0.00020 0.00000 0.00303 0.00301 2.09452 A12 2.09324 -0.00054 0.00000 0.00188 0.00181 2.09505 A13 2.09635 -0.00069 0.00000 -0.00137 -0.00139 2.09496 A14 2.11370 -0.00003 0.00000 0.00288 0.00286 2.11656 A15 2.00172 0.00012 0.00000 0.00096 0.00096 2.00268 A16 2.09423 -0.00022 0.00000 0.00017 0.00020 2.09443 A17 2.09538 -0.00024 0.00000 -0.00038 -0.00040 2.09497 A18 2.01340 0.00006 0.00000 -0.00087 -0.00088 2.01252 D1 -0.00439 0.00007 0.00000 0.00553 0.00550 0.00111 D2 -2.96780 0.00050 0.00000 0.00322 0.00313 -2.96467 D3 2.95478 -0.00030 0.00000 0.00955 0.00953 2.96430 D4 -0.00863 0.00013 0.00000 0.00724 0.00716 -0.00147 D5 -2.97213 0.00054 0.00000 0.01995 0.01995 -2.95218 D6 0.62407 0.00148 0.00000 -0.01932 -0.01943 0.60464 D7 -0.01540 0.00021 0.00000 0.02412 0.02412 0.00871 D8 -2.70239 0.00114 0.00000 -0.01515 -0.01526 -2.71765 D9 2.95387 -0.00009 0.00000 -0.00525 -0.00520 2.94867 D10 -0.60570 -0.00175 0.00000 0.00188 0.00187 -0.60383 D11 -0.00690 0.00028 0.00000 -0.00790 -0.00790 -0.01480 D12 2.71671 -0.00138 0.00000 -0.00077 -0.00083 2.71588 D13 2.68686 -0.00111 0.00000 0.01214 0.01220 2.69905 D14 -0.01602 -0.00007 0.00000 0.01517 0.01521 -0.00080 D15 0.00730 0.00008 0.00000 -0.00674 -0.00673 0.00058 D16 -2.69557 0.00112 0.00000 -0.00371 -0.00371 -2.69928 Item Value Threshold Converged? Maximum Force 0.007454 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.062528 0.001800 NO RMS Displacement 0.017145 0.001200 NO Predicted change in Energy=-9.043360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242520 -0.698798 -0.315985 2 6 0 -1.243661 0.699249 -0.316467 3 1 0 -1.813896 -1.222222 -1.099178 4 1 0 -1.816623 1.221496 -1.099198 5 6 0 -0.387484 -1.414633 0.499422 6 6 0 1.468415 -0.691442 -0.220745 7 1 0 -0.275098 -2.498827 0.358253 8 1 0 1.993350 -1.242212 0.573816 9 1 0 1.334528 -1.241336 -1.163343 10 6 0 -0.390781 1.416027 0.499911 11 6 0 1.469130 0.690849 -0.220178 12 1 0 -0.275361 2.499419 0.358417 13 1 0 1.335197 1.241161 -1.162751 14 1 0 1.993862 1.240861 0.575055 15 1 0 -0.116744 1.050374 1.501309 16 1 0 -0.112421 -1.049811 1.500551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398047 0.000000 3 H 1.101742 2.151711 0.000000 4 H 2.151870 1.101678 2.443719 0.000000 5 C 1.381446 2.422232 2.151092 3.398117 0.000000 6 C 2.712618 3.049351 3.439032 3.901600 2.118020 7 H 2.151885 3.408967 2.474213 4.282671 1.099107 8 H 3.399691 3.878158 4.158657 4.835775 2.388228 9 H 2.766504 3.336185 3.149136 3.999926 2.400030 10 C 2.421494 1.381177 3.397456 2.151283 2.830662 11 C 3.048498 2.714512 3.900095 3.442446 2.897912 12 H 3.408637 2.152600 4.282790 2.476534 3.918196 13 H 3.335428 2.767738 3.998636 3.152522 3.575429 14 H 3.876905 3.401427 4.834135 4.162126 3.567657 15 H 2.762160 2.167381 3.848059 3.111512 2.674573 16 H 2.167979 2.764139 3.111806 3.849913 1.100461 6 7 8 9 10 6 C 0.000000 7 H 2.577154 0.000000 8 H 1.100105 2.602192 0.000000 9 H 1.099454 2.547044 1.857893 0.000000 10 C 2.901273 3.919125 3.571523 3.578364 0.000000 11 C 1.382291 3.681161 2.154520 2.154302 2.122188 12 H 3.682089 4.998246 4.381010 4.347499 1.098672 13 H 2.154084 4.346725 3.100963 2.482498 2.402920 14 H 2.154805 4.379549 2.483073 3.101298 2.392248 15 H 2.917554 3.732088 3.250952 3.802433 1.100725 16 H 2.364389 1.852284 2.308707 3.037544 2.675653 11 12 13 14 15 11 C 0.000000 12 H 2.578555 0.000000 13 H 1.099649 2.547756 0.000000 14 H 1.100115 2.603896 1.858443 0.000000 15 H 2.368073 1.852321 3.040025 2.312766 0.000000 16 H 2.914122 3.732030 3.799649 3.246559 2.100189 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 1.248628 0.711440 -0.284721 2 6 0 1.263635 -0.686526 -0.285636 3 1 0 1.832664 1.240932 -1.054381 4 1 0 1.859609 -1.202639 -1.055141 5 6 0 0.367997 1.418322 0.511020 6 6 0 -1.463576 0.677192 -0.251921 7 1 0 0.248150 2.501428 0.367657 8 1 0 -2.012092 1.222296 0.530526 9 1 0 -1.313484 1.228910 -1.191005 10 6 0 0.399335 -1.412167 0.510655 11 6 0 -1.450604 -0.705037 -0.251824 12 1 0 0.297945 -2.496570 0.366185 13 1 0 -1.289563 -1.253473 -1.191245 14 1 0 -1.988024 -1.260660 0.530937 15 1 0 0.098711 -1.049802 1.505599 16 1 0 0.073593 1.050237 1.505431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763233 3.8558476 2.4510554 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 124.9886681939 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= 8.879535 Diff= 0.454D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.450970 Diff=-0.543D+01 RMSDP= 0.602D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.078291 Diff=-0.373D+00 RMSDP= 0.271D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.026153 Diff=-0.521D-01 RMSDP= 0.469D-03. It= 5 PL= 0.553D-03 DiagD=F ESCF= 3.038641 Diff= 0.125D-01 RMSDP= 0.309D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.038134 Diff=-0.507D-03 RMSDP= 0.399D-03. It= 7 PL= 0.895D-04 DiagD=F ESCF= 3.037533 Diff=-0.600D-03 RMSDP= 0.117D-03. It= 8 PL= 0.544D-04 DiagD=F ESCF= 3.037678 Diff= 0.144D-03 RMSDP= 0.887D-04. 3-point extrapolation. It= 9 PL= 0.356D-04 DiagD=F ESCF= 3.037639 Diff=-0.389D-04 RMSDP= 0.211D-03. It= 10 PL= 0.132D-03 DiagD=F ESCF= 3.037618 Diff=-0.209D-04 RMSDP= 0.104D-03. It= 11 PL= 0.413D-04 DiagD=F ESCF= 3.037659 Diff= 0.409D-04 RMSDP= 0.789D-04. It= 12 PL= 0.280D-04 DiagD=F ESCF= 3.037628 Diff=-0.308D-04 RMSDP= 0.205D-03. It= 13 PL= 0.510D-05 DiagD=F ESCF= 3.037504 Diff=-0.124D-03 RMSDP= 0.981D-05. 4-point extrapolation. It= 14 PL= 0.304D-05 DiagD=F ESCF= 3.037588 Diff= 0.834D-04 RMSDP= 0.742D-05. It= 15 PL= 0.237D-05 DiagD=F ESCF= 3.037590 Diff= 0.277D-05 RMSDP= 0.239D-04. It= 16 PL= 0.146D-05 DiagD=F ESCF= 3.037586 Diff=-0.470D-05 RMSDP= 0.515D-06. It= 17 PL= 0.649D-06 DiagD=F ESCF= 3.037587 Diff= 0.129D-05 RMSDP= 0.347D-06. It= 18 PL= 0.348D-06 DiagD=F ESCF= 3.037587 Diff=-0.626D-09 RMSDP= 0.523D-06. It= 19 PL= 0.552D-07 DiagD=F ESCF= 3.037587 Diff=-0.965D-09 RMSDP= 0.124D-06. It= 20 PL= 0.394D-07 DiagD=F ESCF= 3.037587 Diff= 0.327D-09 RMSDP= 0.936D-07. Energy= 0.111631449159 NIter= 21. Dipole moment= -0.214137 -0.001566 0.049459 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102795 0.000258145 -0.000060207 2 6 0.000020516 -0.000330754 0.000063693 3 1 -0.000062660 -0.000066386 -0.000053050 4 1 0.000008372 0.000077106 -0.000129306 5 6 -0.000756484 -0.000349429 0.000167814 6 6 0.000482764 0.000114780 -0.000202573 7 1 0.000126206 0.000090544 0.000028150 8 1 0.000113993 -0.000049254 0.000058124 9 1 0.000005936 -0.000051290 -0.000142657 10 6 -0.000273486 0.000072355 0.000333719 11 6 0.000342296 -0.000047843 -0.000325928 12 1 -0.000013791 0.000129145 -0.000002822 13 1 -0.000023731 0.000045868 0.000063134 14 1 -0.000033106 0.000025243 0.000017539 15 1 0.000030829 -0.000064990 -0.000012120 16 1 -0.000070447 0.000146760 0.000196489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756484 RMS 0.000194626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301852 RMS 0.000108072 Search for a saddle point. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 Eigenvalues --- -0.06522 0.00592 0.01919 0.02119 0.02154 Eigenvalues --- 0.02211 0.02275 0.02308 0.02370 0.02400 Eigenvalues --- 0.02559 0.02606 0.02897 0.03108 0.03255 Eigenvalues --- 0.07597 0.13201 0.14875 0.15023 0.15045 Eigenvalues --- 0.15776 0.15865 0.15896 0.16003 0.16082 Eigenvalues --- 0.16205 0.17034 0.21525 0.34398 0.34851 Eigenvalues --- 0.35653 0.35740 0.36548 0.36673 0.36704 Eigenvalues --- 0.36968 0.37306 0.37584 0.47486 0.49385 Eigenvalues --- 0.49594 0.692221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10395 0.00713 -0.10075 0.15650 0.00770 R6 R7 R8 R9 R10 1 -0.09445 0.13940 0.42295 -0.02215 0.11840 R11 R12 R13 R14 R15 1 0.11339 -0.01306 0.21893 -0.00892 -0.00999 R16 R17 R18 R19 R20 1 -0.11278 0.13719 0.39378 -0.01506 0.08678 R21 R22 R23 R24 R25 1 0.09245 -0.01108 0.22233 -0.01060 -0.00729 R26 A1 A2 A3 A4 1 0.11429 -0.02686 0.04682 -0.01757 -0.02911 A5 A6 A7 A8 A9 1 0.04994 -0.01977 0.05006 0.04652 0.01687 A10 A11 A12 A13 A14 1 0.01435 0.04816 0.05254 0.04393 0.04870 A15 A16 A17 A18 D1 1 0.01253 0.05470 0.04471 0.00948 -0.00187 D2 D3 D4 D5 D6 1 -0.00659 0.01147 0.00675 0.11593 -0.20676 D7 D8 D9 D10 D11 1 0.12862 -0.19407 -0.10350 0.19844 -0.10749 D12 D13 D14 D15 D16 1 0.19446 0.29174 0.00920 -0.00696 -0.28950 RFO step: Lambda0=2.440872866D-06 Lambda=-6.38632056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311665 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64193 -0.00016 0.00000 -0.00061 -0.00061 2.64132 R2 2.08199 0.00010 0.00000 0.00029 0.00029 2.08228 R3 2.61056 -0.00004 0.00000 0.00033 0.00034 2.61089 R4 5.12611 0.00004 0.00000 -0.00128 -0.00128 5.12482 R5 2.08187 0.00012 0.00000 0.00031 0.00031 2.08218 R6 2.61005 0.00013 0.00000 0.00124 0.00124 2.61129 R7 5.12968 0.00002 0.00000 -0.00641 -0.00641 5.12328 R8 4.00248 0.00022 0.00000 0.00327 0.00327 4.00575 R9 2.07701 -0.00003 0.00000 -0.00026 -0.00026 2.07675 R10 4.51310 0.00015 0.00000 0.00598 0.00598 4.51908 R11 4.53540 0.00012 0.00000 0.00418 0.00418 4.53958 R12 2.07957 0.00008 0.00000 0.00026 0.00026 2.07983 R13 4.87011 -0.00009 0.00000 0.00081 0.00081 4.87093 R14 2.07890 0.00005 0.00000 0.00010 0.00010 2.07900 R15 2.07767 0.00009 0.00000 0.00024 0.00023 2.07790 R16 2.61215 0.00006 0.00000 0.00090 0.00090 2.61305 R17 4.46805 0.00030 0.00000 0.00736 0.00736 4.47541 R18 4.01035 0.00008 0.00000 -0.00847 -0.00847 4.00189 R19 2.07619 0.00015 0.00000 0.00033 0.00032 2.07651 R20 4.54086 0.00005 0.00000 -0.00275 -0.00275 4.53811 R21 4.52069 0.00005 0.00000 -0.00462 -0.00462 4.51607 R22 2.08007 -0.00006 0.00000 -0.00001 -0.00001 2.08006 R23 4.87276 -0.00003 0.00000 -0.00789 -0.00789 4.86487 R24 2.07803 -0.00005 0.00000 0.00000 0.00000 2.07804 R25 2.07892 -0.00002 0.00000 0.00011 0.00011 2.07903 R26 4.47501 0.00018 0.00000 -0.00007 -0.00007 4.47494 A1 2.06510 0.00013 0.00000 0.00108 0.00108 2.06618 A2 2.11634 -0.00019 0.00000 -0.00165 -0.00165 2.11469 A3 2.08795 0.00007 0.00000 0.00073 0.00073 2.08867 A4 2.06544 0.00006 0.00000 0.00079 0.00079 2.06623 A5 2.11560 -0.00002 0.00000 -0.00107 -0.00107 2.11454 A6 2.08874 -0.00003 0.00000 0.00003 0.00004 2.08877 A7 2.09281 0.00019 0.00000 0.00139 0.00139 2.09420 A8 2.11753 -0.00015 0.00000 -0.00106 -0.00106 2.11647 A9 2.00238 0.00003 0.00000 0.00006 0.00006 2.00244 A10 2.01188 -0.00002 0.00000 -0.00026 -0.00026 2.01162 A11 2.09452 0.00006 0.00000 0.00001 0.00001 2.09453 A12 2.09505 0.00001 0.00000 -0.00030 -0.00030 2.09475 A13 2.09496 0.00000 0.00000 -0.00054 -0.00055 2.09442 A14 2.11656 0.00001 0.00000 -0.00066 -0.00066 2.11590 A15 2.00268 0.00003 0.00000 -0.00025 -0.00025 2.00243 A16 2.09443 0.00012 0.00000 -0.00007 -0.00008 2.09435 A17 2.09497 0.00002 0.00000 -0.00064 -0.00065 2.09433 A18 2.01252 -0.00007 0.00000 -0.00088 -0.00089 2.01164 D1 0.00111 -0.00002 0.00000 -0.00045 -0.00045 0.00066 D2 -2.96467 -0.00007 0.00000 0.00111 0.00111 -2.96355 D3 2.96430 0.00007 0.00000 0.00068 0.00068 2.96498 D4 -0.00147 0.00003 0.00000 0.00224 0.00224 0.00077 D5 -2.95218 -0.00003 0.00000 0.00029 0.00030 -2.95189 D6 0.60464 -0.00023 0.00000 -0.00085 -0.00085 0.60379 D7 0.00871 0.00006 0.00000 0.00147 0.00147 0.01018 D8 -2.71765 -0.00013 0.00000 0.00032 0.00033 -2.71733 D9 2.94867 0.00008 0.00000 0.00234 0.00234 2.95101 D10 -0.60383 0.00021 0.00000 -0.00185 -0.00185 -0.60568 D11 -0.01480 0.00003 0.00000 0.00386 0.00386 -0.01095 D12 2.71588 0.00016 0.00000 -0.00034 -0.00034 2.71555 D13 2.69905 0.00014 0.00000 -0.00246 -0.00246 2.69659 D14 -0.00080 -0.00002 0.00000 0.00187 0.00187 0.00107 D15 0.00058 0.00002 0.00000 -0.00098 -0.00099 -0.00041 D16 -2.69928 -0.00015 0.00000 0.00335 0.00335 -2.69593 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.008730 0.001800 NO RMS Displacement 0.003118 0.001200 NO Predicted change in Energy=-1.969494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242430 -0.699145 -0.317328 2 6 0 -1.242477 0.698581 -0.317029 3 1 0 -1.812709 -1.222806 -1.101375 4 1 0 -1.813266 1.222557 -1.100420 5 6 0 -0.389217 -1.414249 0.500925 6 6 0 1.467788 -0.690668 -0.221087 7 1 0 -0.274807 -2.498339 0.361688 8 1 0 1.994761 -1.240392 0.572925 9 1 0 1.334212 -1.241071 -1.163578 10 6 0 -0.388474 1.413312 0.501079 11 6 0 1.466948 0.692099 -0.221376 12 1 0 -0.273348 2.497222 0.361999 13 1 0 1.333052 1.241607 -1.164426 14 1 0 1.994170 1.242610 0.571946 15 1 0 -0.117269 1.046193 1.502706 16 1 0 -0.117041 -1.047358 1.502240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397726 0.000000 3 H 1.101893 2.152230 0.000000 4 H 2.152214 1.101841 2.445363 0.000000 5 C 1.381624 2.420981 2.151824 3.397788 0.000000 6 C 2.711940 3.047090 3.437985 3.898586 2.119750 7 H 2.152779 3.408422 2.476425 4.283653 1.098967 8 H 3.400721 3.877028 4.159377 4.833971 2.391393 9 H 2.765666 3.334400 3.147589 3.997508 2.402243 10 C 2.421055 1.381833 3.397856 2.152028 2.827561 11 C 3.047212 2.711121 3.898386 3.437137 2.898926 12 H 3.408426 2.152997 4.283655 2.476851 3.915652 13 H 3.334246 2.765195 3.996638 3.147027 3.576754 14 H 3.877731 3.400312 4.834315 4.158579 3.569940 15 H 2.761289 2.167570 3.847611 3.111876 2.670448 16 H 2.167621 2.761277 3.112055 3.847536 1.100600 6 7 8 9 10 6 C 0.000000 7 H 2.577584 0.000000 8 H 1.100160 2.603457 0.000000 9 H 1.099579 2.548746 1.857893 0.000000 10 C 2.897234 3.915784 3.567508 3.575539 0.000000 11 C 1.382768 3.681382 2.155000 2.154648 2.117706 12 H 3.678885 4.995561 4.377050 4.345857 1.098844 13 H 2.154467 4.347577 3.101059 2.482678 2.401466 14 H 2.154888 4.380315 2.483002 3.101009 2.389801 15 H 2.915571 3.726989 3.248636 3.800979 1.100719 16 H 2.368284 1.852321 2.315296 3.041422 2.670374 11 12 13 14 15 11 C 0.000000 12 H 2.574379 0.000000 13 H 1.099649 2.546972 0.000000 14 H 1.100174 2.599955 1.857973 0.000000 15 H 2.368034 1.852311 3.042237 2.315830 0.000000 16 H 2.916434 3.726745 3.801741 3.250632 2.093552 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 -1.259235 -0.692128 -0.286637 2 6 0 -1.251508 0.705576 -0.286210 3 1 0 -1.850093 -1.212445 -1.057563 4 1 0 -1.837040 1.232883 -1.056374 5 6 0 -0.391626 -1.412136 0.511942 6 6 0 1.452476 -0.698723 -0.252039 7 1 0 -0.286437 -2.496815 0.370041 8 1 0 1.994301 -1.251537 0.529737 9 1 0 1.294451 -1.248171 -1.191299 10 6 0 -0.375168 1.415377 0.512335 11 6 0 1.459313 0.684028 -0.252184 12 1 0 -0.257214 2.498660 0.370771 13 1 0 1.307067 1.234475 -1.191896 14 1 0 2.007485 1.231430 0.528996 15 1 0 -0.083306 1.046540 1.507503 16 1 0 -0.094721 -1.046980 1.506843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781887 3.8582949 2.4544476 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 125.0113460850 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= 100.655102 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.931172 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.243D-01 DiagD=F ESCF= 6.001816 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.605D-02 DiagD=F ESCF= -0.985298 Diff=-0.699D+01 RMSDP= 0.721D-02. It= 5 PL= 0.496D-02 DiagD=F ESCF= 3.114951 Diff= 0.410D+01 RMSDP= 0.338D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.050082 Diff=-0.649D-01 RMSDP= 0.175D-02. It= 7 PL= 0.498D-03 DiagD=F ESCF= 3.036589 Diff=-0.135D-01 RMSDP= 0.549D-03. It= 8 PL= 0.167D-03 DiagD=F ESCF= 3.038945 Diff= 0.236D-02 RMSDP= 0.370D-03. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.038306 Diff=-0.639D-03 RMSDP= 0.660D-03. It= 10 PL= 0.671D-04 DiagD=F ESCF= 3.036922 Diff=-0.138D-02 RMSDP= 0.130D-03. It= 11 PL= 0.291D-04 DiagD=F ESCF= 3.037587 Diff= 0.664D-03 RMSDP= 0.714D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037562 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037516 Diff=-0.458D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.583D-05 DiagD=F ESCF= 3.037535 Diff= 0.192D-04 RMSDP= 0.158D-04. It= 15 PL= 0.614D-05 DiagD=F ESCF= 3.037536 Diff= 0.776D-06 RMSDP= 0.600D-04. It= 16 PL= 0.286D-05 DiagD=F ESCF= 3.037524 Diff=-0.125D-04 RMSDP= 0.322D-05. It= 17 PL= 0.542D-05 DiagD=F ESCF= 3.037533 Diff= 0.931D-05 RMSDP= 0.531D-05. It= 18 PL= 0.189D-05 DiagD=F ESCF= 3.037533 Diff=-0.123D-06 RMSDP= 0.643D-05. It= 19 PL= 0.889D-06 DiagD=F ESCF= 3.037533 Diff=-0.144D-06 RMSDP= 0.216D-05. It= 20 PL= 0.539D-06 DiagD=F ESCF= 3.037533 Diff= 0.312D-07 RMSDP= 0.139D-05. 3-point extrapolation. It= 21 PL= 0.371D-06 DiagD=F ESCF= 3.037533 Diff=-0.911D-08 RMSDP= 0.302D-05. It= 22 PL= 0.146D-05 DiagD=F ESCF= 3.037533 Diff=-0.729D-08 RMSDP= 0.151D-05. It= 23 PL= 0.543D-06 DiagD=F ESCF= 3.037533 Diff= 0.140D-07 RMSDP= 0.132D-05. It= 24 PL= 0.354D-06 DiagD=F ESCF= 3.037533 Diff=-0.802D-08 RMSDP= 0.300D-05. It= 25 PL= 0.257D-06 DiagD=F ESCF= 3.037533 Diff=-0.264D-07 RMSDP= 0.343D-06. It= 26 PL= 0.128D-06 DiagD=F ESCF= 3.037533 Diff= 0.168D-07 RMSDP= 0.139D-06. It= 27 PL= 0.511D-07 DiagD=F ESCF= 3.037533 Diff=-0.102D-09 RMSDP= 0.147D-06. It= 28 PL= 0.384D-07 DiagD=F ESCF= 3.037533 Diff=-0.863D-10 RMSDP= 0.560D-07. Energy= 0.111629457105 NIter= 29. Dipole moment= 0.214894 -0.000843 0.049533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156859 0.000442196 -0.000181669 2 6 -0.000070450 -0.000368986 -0.000137960 3 1 0.000012933 0.000007202 0.000062535 4 1 0.000029162 0.000011019 0.000032484 5 6 0.000149540 -0.000294346 0.000051554 6 6 -0.000045685 -0.000288221 -0.000001959 7 1 0.000037114 0.000050791 -0.000007037 8 1 0.000010129 0.000001876 0.000037134 9 1 -0.000008698 -0.000003614 -0.000040185 10 6 0.000026588 0.000133516 0.000062398 11 6 0.000000127 0.000227001 -0.000052456 12 1 -0.000027555 0.000050205 -0.000003496 13 1 0.000006279 0.000005353 -0.000021904 14 1 0.000035176 0.000007046 0.000041724 15 1 0.000007143 -0.000010568 0.000053730 16 1 -0.000004945 0.000029530 0.000105109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442196 RMS 0.000122648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000288172 RMS 0.000071355 Search for a saddle point. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 Eigenvalues --- -0.06634 0.00868 0.01902 0.02098 0.02140 Eigenvalues --- 0.02183 0.02272 0.02281 0.02371 0.02398 Eigenvalues --- 0.02562 0.02611 0.02847 0.03123 0.03203 Eigenvalues --- 0.07696 0.13159 0.14869 0.15023 0.15039 Eigenvalues --- 0.15775 0.15858 0.15895 0.16002 0.16069 Eigenvalues --- 0.16212 0.17012 0.21576 0.34394 0.34833 Eigenvalues --- 0.35622 0.35739 0.36515 0.36645 0.36697 Eigenvalues --- 0.36967 0.37311 0.37595 0.47486 0.49417 Eigenvalues --- 0.49588 0.698891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10779 0.00707 -0.10696 0.15236 0.00678 R6 R7 R8 R9 R10 1 -0.10050 0.15689 0.40352 -0.01982 0.09918 R11 R12 R13 R14 R15 1 0.09455 -0.01637 0.20971 -0.01004 -0.01127 R16 R17 R18 R19 R20 1 -0.11913 0.11348 0.41208 -0.01682 0.09364 R21 R22 R23 R24 R25 1 0.10537 -0.01294 0.23355 -0.01107 -0.00923 R26 A1 A2 A3 A4 1 0.11550 -0.02845 0.04627 -0.01592 -0.03095 A5 A6 A7 A8 A9 1 0.04865 -0.01588 0.04385 0.04914 0.01633 A10 A11 A12 A13 A14 1 0.01270 0.04887 0.05216 0.04592 0.04951 A15 A16 A17 A18 D1 1 0.01359 0.05469 0.04835 0.01175 0.00106 D2 D3 D4 D5 D6 1 -0.00883 0.01153 0.00164 0.11104 -0.20088 D7 D8 D9 D10 D11 1 0.12051 -0.19141 -0.10891 0.20064 -0.11753 D12 D13 D14 D15 D16 1 0.19202 0.29463 -0.00047 0.00079 -0.29431 RFO step: Lambda0=1.337782135D-07 Lambda=-8.55556856D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053211 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64132 -0.00023 0.00000 -0.00034 -0.00034 2.64098 R2 2.08228 -0.00005 0.00000 -0.00012 -0.00012 2.08216 R3 2.61089 0.00029 0.00000 0.00037 0.00037 2.61126 R4 5.12482 0.00000 0.00000 -0.00044 -0.00044 5.12438 R5 2.08218 -0.00003 0.00000 -0.00005 -0.00005 2.08212 R6 2.61129 0.00016 0.00000 0.00005 0.00005 2.61134 R7 5.12328 -0.00002 0.00000 0.00030 0.00030 5.12358 R8 4.00575 -0.00003 0.00000 -0.00023 -0.00023 4.00552 R9 2.07675 -0.00004 0.00000 -0.00010 -0.00010 2.07664 R10 4.51908 -0.00002 0.00000 -0.00072 -0.00072 4.51836 R11 4.53958 0.00000 0.00000 0.00038 0.00038 4.53996 R12 2.07983 0.00009 0.00000 0.00025 0.00025 2.08008 R13 4.87093 0.00000 0.00000 -0.00107 -0.00107 4.86985 R14 2.07900 0.00004 0.00000 0.00011 0.00011 2.07911 R15 2.07790 0.00004 0.00000 0.00011 0.00011 2.07801 R16 2.61305 0.00028 0.00000 0.00033 0.00033 2.61339 R17 4.47541 0.00003 0.00000 0.00070 0.00070 4.47611 R18 4.00189 -0.00001 0.00000 0.00148 0.00148 4.00336 R19 2.07651 0.00001 0.00000 0.00006 0.00006 2.07657 R20 4.53811 0.00000 0.00000 0.00081 0.00081 4.53893 R21 4.51607 0.00001 0.00000 0.00066 0.00066 4.51673 R22 2.08006 0.00005 0.00000 0.00008 0.00008 2.08013 R23 4.86487 0.00006 0.00000 0.00237 0.00237 4.86724 R24 2.07804 0.00002 0.00000 0.00001 0.00001 2.07804 R25 2.07903 0.00005 0.00000 0.00009 0.00009 2.07912 R26 4.47494 0.00002 0.00000 0.00055 0.00055 4.47548 A1 2.06618 -0.00003 0.00000 -0.00007 -0.00007 2.06611 A2 2.11469 0.00010 0.00000 0.00032 0.00032 2.11502 A3 2.08867 -0.00007 0.00000 -0.00024 -0.00024 2.08844 A4 2.06623 -0.00001 0.00000 -0.00003 -0.00003 2.06620 A5 2.11454 0.00009 0.00000 0.00038 0.00038 2.11491 A6 2.08877 -0.00007 0.00000 -0.00033 -0.00033 2.08844 A7 2.09420 0.00003 0.00000 0.00021 0.00021 2.09441 A8 2.11647 -0.00002 0.00000 -0.00013 -0.00013 2.11634 A9 2.00244 0.00000 0.00000 0.00004 0.00004 2.00248 A10 2.01162 0.00003 0.00000 0.00015 0.00015 2.01178 A11 2.09453 -0.00003 0.00000 -0.00015 -0.00015 2.09438 A12 2.09475 -0.00001 0.00000 -0.00005 -0.00005 2.09470 A13 2.09442 -0.00001 0.00000 -0.00008 -0.00008 2.09433 A14 2.11590 0.00001 0.00000 0.00017 0.00017 2.11607 A15 2.00243 0.00000 0.00000 0.00006 0.00006 2.00249 A16 2.09435 0.00000 0.00000 0.00016 0.00016 2.09451 A17 2.09433 -0.00002 0.00000 -0.00005 -0.00005 2.09428 A18 2.01164 0.00001 0.00000 0.00014 0.00014 2.01178 D1 0.00066 -0.00001 0.00000 -0.00037 -0.00037 0.00028 D2 -2.96355 -0.00001 0.00000 -0.00044 -0.00044 -2.96399 D3 2.96498 -0.00001 0.00000 -0.00031 -0.00031 2.96467 D4 0.00077 -0.00001 0.00000 -0.00037 -0.00037 0.00040 D5 -2.95189 0.00003 0.00000 0.00062 0.00062 -2.95127 D6 0.60379 0.00000 0.00000 0.00029 0.00029 0.60408 D7 0.01018 0.00004 0.00000 0.00071 0.00071 0.01089 D8 -2.71733 0.00000 0.00000 0.00037 0.00037 -2.71695 D9 2.95101 -0.00001 0.00000 0.00029 0.00029 2.95129 D10 -0.60568 0.00001 0.00000 0.00071 0.00071 -0.60497 D11 -0.01095 -0.00002 0.00000 0.00019 0.00019 -0.01076 D12 2.71555 0.00000 0.00000 0.00062 0.00062 2.71617 D13 2.69659 -0.00002 0.00000 0.00009 0.00009 2.69669 D14 0.00107 -0.00001 0.00000 -0.00060 -0.00060 0.00047 D15 -0.00041 0.00000 0.00000 0.00016 0.00016 -0.00025 D16 -2.69593 0.00001 0.00000 -0.00053 -0.00053 -2.69647 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001711 0.001800 YES RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-3.608906D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3977 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1019 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3816 -DE/DX = 0.0003 ! ! R4 R(1,6) 2.7119 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,10) 1.3818 -DE/DX = 0.0002 ! ! R7 R(2,11) 2.7111 -DE/DX = 0.0 ! ! R8 R(5,6) 2.1197 -DE/DX = 0.0 ! ! R9 R(5,7) 1.099 -DE/DX = 0.0 ! ! R10 R(5,8) 2.3914 -DE/DX = 0.0 ! ! R11 R(5,9) 2.4022 -DE/DX = 0.0 ! ! R12 R(5,16) 1.1006 -DE/DX = 0.0001 ! ! R13 R(6,7) 2.5776 -DE/DX = 0.0 ! ! R14 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0996 -DE/DX = 0.0 ! ! R16 R(6,11) 1.3828 -DE/DX = 0.0003 ! ! R17 R(6,16) 2.3683 -DE/DX = 0.0 ! ! R18 R(10,11) 2.1177 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0988 -DE/DX = 0.0 ! ! R20 R(10,13) 2.4015 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3898 -DE/DX = 0.0 ! ! R22 R(10,15) 1.1007 -DE/DX = 0.0 ! ! R23 R(11,12) 2.5744 -DE/DX = 0.0001 ! ! R24 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R25 R(11,14) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,15) 2.368 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3836 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1631 -DE/DX = 0.0001 ! ! A3 A(3,1,5) 119.6722 -DE/DX = -0.0001 ! ! A4 A(1,2,4) 118.3861 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.154 -DE/DX = 0.0001 ! ! A6 A(4,2,10) 119.6778 -DE/DX = -0.0001 ! ! A7 A(1,5,7) 119.9888 -DE/DX = 0.0 ! ! A8 A(1,5,16) 121.2647 -DE/DX = 0.0 ! ! A9 A(7,5,16) 114.7314 -DE/DX = 0.0 ! ! A10 A(8,6,9) 115.2576 -DE/DX = 0.0 ! ! A11 A(8,6,11) 120.0078 -DE/DX = 0.0 ! ! A12 A(9,6,11) 120.0202 -DE/DX = 0.0 ! ! A13 A(2,10,12) 120.0013 -DE/DX = 0.0 ! ! A14 A(2,10,15) 121.2323 -DE/DX = 0.0 ! ! A15 A(12,10,15) 114.7307 -DE/DX = 0.0 ! ! A16 A(6,11,13) 119.9976 -DE/DX = 0.0 ! ! A17 A(6,11,14) 119.9962 -DE/DX = 0.0 ! ! A18 A(13,11,14) 115.2584 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0377 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -169.7992 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.8808 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 0.0439 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -169.1306 -DE/DX = 0.0 ! ! D6 D(2,1,5,16) 34.5945 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) 0.5835 -DE/DX = 0.0 ! ! D8 D(3,1,5,16) -155.6914 -DE/DX = 0.0 ! ! D9 D(1,2,10,12) 169.0803 -DE/DX = 0.0 ! ! D10 D(1,2,10,15) -34.7031 -DE/DX = 0.0 ! ! D11 D(4,2,10,12) -0.6272 -DE/DX = 0.0 ! ! D12 D(4,2,10,15) 155.5894 -DE/DX = 0.0 ! ! D13 D(8,6,11,13) 154.5034 -DE/DX = 0.0 ! ! D14 D(8,6,11,14) 0.0613 -DE/DX = 0.0 ! ! D15 D(9,6,11,13) -0.0235 -DE/DX = 0.0 ! ! D16 D(9,6,11,14) -154.4656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242430 -0.699145 -0.317328 2 6 0 -1.242477 0.698581 -0.317029 3 1 0 -1.812709 -1.222806 -1.101375 4 1 0 -1.813266 1.222557 -1.100420 5 6 0 -0.389217 -1.414249 0.500925 6 6 0 1.467788 -0.690668 -0.221087 7 1 0 -0.274807 -2.498339 0.361688 8 1 0 1.994761 -1.240392 0.572925 9 1 0 1.334212 -1.241071 -1.163578 10 6 0 -0.388474 1.413312 0.501079 11 6 0 1.466948 0.692099 -0.221376 12 1 0 -0.273348 2.497222 0.361999 13 1 0 1.333052 1.241607 -1.164426 14 1 0 1.994170 1.242610 0.571946 15 1 0 -0.117269 1.046193 1.502706 16 1 0 -0.117041 -1.047358 1.502240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397726 0.000000 3 H 1.101893 2.152230 0.000000 4 H 2.152214 1.101841 2.445363 0.000000 5 C 1.381624 2.420981 2.151824 3.397788 0.000000 6 C 2.711940 3.047090 3.437985 3.898586 2.119750 7 H 2.152779 3.408422 2.476425 4.283653 1.098967 8 H 3.400721 3.877028 4.159377 4.833971 2.391393 9 H 2.765666 3.334400 3.147589 3.997508 2.402243 10 C 2.421055 1.381833 3.397856 2.152028 2.827561 11 C 3.047212 2.711121 3.898386 3.437137 2.898926 12 H 3.408426 2.152997 4.283655 2.476851 3.915652 13 H 3.334246 2.765195 3.996638 3.147027 3.576754 14 H 3.877731 3.400312 4.834315 4.158579 3.569940 15 H 2.761289 2.167570 3.847611 3.111876 2.670448 16 H 2.167621 2.761277 3.112055 3.847536 1.100600 6 7 8 9 10 6 C 0.000000 7 H 2.577584 0.000000 8 H 1.100160 2.603457 0.000000 9 H 1.099579 2.548746 1.857893 0.000000 10 C 2.897234 3.915784 3.567508 3.575539 0.000000 11 C 1.382768 3.681382 2.155000 2.154648 2.117706 12 H 3.678885 4.995561 4.377050 4.345857 1.098844 13 H 2.154467 4.347577 3.101059 2.482678 2.401466 14 H 2.154888 4.380315 2.483002 3.101009 2.389801 15 H 2.915571 3.726989 3.248636 3.800979 1.100719 16 H 2.368284 1.852321 2.315296 3.041422 2.670374 11 12 13 14 15 11 C 0.000000 12 H 2.574379 0.000000 13 H 1.099649 2.546972 0.000000 14 H 1.100174 2.599955 1.857973 0.000000 15 H 2.368034 1.852311 3.042237 2.315830 0.000000 16 H 2.916434 3.726745 3.801741 3.250632 2.093552 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 -1.259235 -0.692128 -0.286637 2 6 0 -1.251508 0.705576 -0.286210 3 1 0 -1.850093 -1.212445 -1.057563 4 1 0 -1.837040 1.232883 -1.056374 5 6 0 -0.391626 -1.412136 0.511942 6 6 0 1.452476 -0.698723 -0.252039 7 1 0 -0.286437 -2.496815 0.370041 8 1 0 1.994301 -1.251537 0.529737 9 1 0 1.294451 -1.248171 -1.191299 10 6 0 -0.375168 1.415377 0.512335 11 6 0 1.459313 0.684028 -0.252184 12 1 0 -0.257214 2.498660 0.370771 13 1 0 1.307067 1.234475 -1.191896 14 1 0 2.007485 1.231430 0.528996 15 1 0 -0.083306 1.046540 1.507503 16 1 0 -0.094721 -1.046980 1.506843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781887 3.8582949 2.4544476 ********************************************************************** 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 -- -1.36495 -1.17083 -1.10550 -0.89139 -0.80934 Alpha occ. eigenvalues -- -0.68408 -0.61840 -0.58403 -0.53128 -0.51045 Alpha occ. eigenvalues -- -0.49728 -0.46892 -0.45572 -0.43856 -0.42472 Alpha occ. eigenvalues -- -0.32503 -0.32400 Alpha virt. eigenvalues -- 0.02323 0.03374 0.10691 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16100 0.16360 0.16857 0.16980 0.18789 Alpha virt. eigenvalues -- 0.18948 0.19152 0.20521 0.20544 0.20737 Alpha virt. eigenvalues -- 0.21904 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164977 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165285 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878508 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878502 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212155 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897657 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892014 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.168947 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211999 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897670 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.892057 0.000000 0.000000 0.000000 14 H 0.000000 0.895395 0.000000 0.000000 15 H 0.000000 0.000000 0.890100 0.000000 16 H 0.000000 0.000000 0.000000 0.890048 Mulliken atomic charges: 1 1 C -0.164977 2 C -0.165285 3 H 0.121492 4 H 0.121498 5 C -0.169277 6 C -0.212155 7 H 0.102343 8 H 0.104591 9 H 0.107986 10 C -0.168947 11 C -0.211999 12 H 0.102330 13 H 0.107943 14 H 0.104605 15 H 0.109900 16 H 0.109952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043485 2 C -0.043787 3 H 0.000000 4 H 0.000000 5 C 0.043017 6 C 0.000422 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.043284 11 C 0.000548 12 H 0.000000 13 H 0.000000 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|24-Mar-2011|0||# opt=(ts,modred undant,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C ,-1.2424303011,-0.699144719,-0.317328121|C,-1.2424768793,0.6985813817, -0.3170285706|H,-1.8127089179,-1.2228057606,-1.1013754363|H,-1.8132662 064,1.2225570341,-1.1004201338|C,-0.3892171504,-1.4142485032,0.5009251 132|C,1.4677881019,-0.6906682757,-0.2210873472|H,-0.2748074929,-2.4983 388196,0.3616881486|H,1.9947605844,-1.2403923402,0.5729252016|H,1.3342 124765,-1.2410706733,-1.1635776641|C,-0.388473663,1.4133123522,0.50107 9496|C,1.4669483289,0.6920994878,-0.2213760252|H,-0.2733483745,2.49722 20959,0.361999288|H,1.3330517841,1.2416065736,-1.1644256153|H,1.994169 7022,1.2426098694,0.5719458678|H,-0.1172690373,1.0461934239,1.50270569 57|H,-0.1170409549,-1.047358127,1.5022401027||Version=IA32W-G03RevE.01 |State=1-A|HF=0.1116295|RMSD=0.000e+000|RMSF=1.226e-004|Thermal=0.|Dip ole=0.2137133,0.000356,0.0544056|PG=C01 [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 15:30:51 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAA_TS1_FREEZECOORDAM1.chk Charge = 0 Multiplicity = 1 C,0,-1.2424303011,-0.699144719,-0.317328121 C,0,-1.2424768793,0.6985813817,-0.3170285706 H,0,-1.8127089179,-1.2228057606,-1.1013754363 H,0,-1.8132662064,1.2225570341,-1.1004201338 C,0,-0.3892171504,-1.4142485032,0.5009251132 C,0,1.4677881019,-0.6906682757,-0.2210873472 H,0,-0.2748074929,-2.4983388196,0.3616881486 H,0,1.9947605844,-1.2403923402,0.5729252016 H,0,1.3342124765,-1.2410706733,-1.1635776641 C,0,-0.388473663,1.4133123522,0.501079496 C,0,1.4669483289,0.6920994878,-0.2213760252 H,0,-0.2733483745,2.4972220959,0.361999288 H,0,1.3330517841,1.2416065736,-1.1644256153 H,0,1.9941697022,1.2426098694,0.5719458678 H,0,-0.1172690373,1.0461934239,1.5027056957 H,0,-0.1170409549,-1.047358127,1.5022401027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3977 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1019 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3816 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.7119 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.3818 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.7111 calculate D2E/DX2 analytically ! ! R8 R(5,6) 2.1197 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.099 calculate D2E/DX2 analytically ! ! R10 R(5,8) 2.3914 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.4022 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(6,7) 2.5776 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.3828 calculate D2E/DX2 analytically ! ! R17 R(6,16) 2.3683 calculate D2E/DX2 analytically ! ! R18 R(10,11) 2.1177 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0988 calculate D2E/DX2 analytically ! ! R20 R(10,13) 2.4015 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3898 calculate D2E/DX2 analytically ! ! R22 R(10,15) 1.1007 calculate D2E/DX2 analytically ! ! R23 R(11,12) 2.5744 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R25 R(11,14) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(11,15) 2.368 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3836 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1631 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.6722 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3861 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.154 calculate D2E/DX2 analytically ! ! A6 A(4,2,10) 119.6778 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 119.9888 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 121.2647 calculate D2E/DX2 analytically ! ! A9 A(7,5,16) 114.7314 calculate D2E/DX2 analytically ! ! A10 A(8,6,9) 115.2576 calculate D2E/DX2 analytically ! ! A11 A(8,6,11) 120.0078 calculate D2E/DX2 analytically ! ! A12 A(9,6,11) 120.0202 calculate D2E/DX2 analytically ! ! A13 A(2,10,12) 120.0013 calculate D2E/DX2 analytically ! ! A14 A(2,10,15) 121.2323 calculate D2E/DX2 analytically ! ! A15 A(12,10,15) 114.7307 calculate D2E/DX2 analytically ! ! A16 A(6,11,13) 119.9976 calculate D2E/DX2 analytically ! ! A17 A(6,11,14) 119.9962 calculate D2E/DX2 analytically ! ! A18 A(13,11,14) 115.2584 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0377 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) -169.7992 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.8808 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 0.0439 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) -169.1306 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,16) 34.5945 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,7) 0.5835 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,16) -155.6914 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,12) 169.0803 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,15) -34.7031 calculate D2E/DX2 analytically ! ! D11 D(4,2,10,12) -0.6272 calculate D2E/DX2 analytically ! ! D12 D(4,2,10,15) 155.5894 calculate D2E/DX2 analytically ! ! D13 D(8,6,11,13) 154.5034 calculate D2E/DX2 analytically ! ! D14 D(8,6,11,14) 0.0613 calculate D2E/DX2 analytically ! ! D15 D(9,6,11,13) -0.0235 calculate D2E/DX2 analytically ! ! D16 D(9,6,11,14) -154.4656 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 -1.242430 -0.699145 -0.317328 2 6 0 -1.242477 0.698581 -0.317029 3 1 0 -1.812709 -1.222806 -1.101375 4 1 0 -1.813266 1.222557 -1.100420 5 6 0 -0.389217 -1.414249 0.500925 6 6 0 1.467788 -0.690668 -0.221087 7 1 0 -0.274807 -2.498339 0.361688 8 1 0 1.994761 -1.240392 0.572925 9 1 0 1.334212 -1.241071 -1.163578 10 6 0 -0.388474 1.413312 0.501079 11 6 0 1.466948 0.692099 -0.221376 12 1 0 -0.273348 2.497222 0.361999 13 1 0 1.333052 1.241607 -1.164426 14 1 0 1.994170 1.242610 0.571946 15 1 0 -0.117269 1.046193 1.502706 16 1 0 -0.117041 -1.047358 1.502240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397726 0.000000 3 H 1.101893 2.152230 0.000000 4 H 2.152214 1.101841 2.445363 0.000000 5 C 1.381624 2.420981 2.151824 3.397788 0.000000 6 C 2.711940 3.047090 3.437985 3.898586 2.119750 7 H 2.152779 3.408422 2.476425 4.283653 1.098967 8 H 3.400721 3.877028 4.159377 4.833971 2.391393 9 H 2.765666 3.334400 3.147589 3.997508 2.402243 10 C 2.421055 1.381833 3.397856 2.152028 2.827561 11 C 3.047212 2.711121 3.898386 3.437137 2.898926 12 H 3.408426 2.152997 4.283655 2.476851 3.915652 13 H 3.334246 2.765195 3.996638 3.147027 3.576754 14 H 3.877731 3.400312 4.834315 4.158579 3.569940 15 H 2.761289 2.167570 3.847611 3.111876 2.670448 16 H 2.167621 2.761277 3.112055 3.847536 1.100600 6 7 8 9 10 6 C 0.000000 7 H 2.577584 0.000000 8 H 1.100160 2.603457 0.000000 9 H 1.099579 2.548746 1.857893 0.000000 10 C 2.897234 3.915784 3.567508 3.575539 0.000000 11 C 1.382768 3.681382 2.155000 2.154648 2.117706 12 H 3.678885 4.995561 4.377050 4.345857 1.098844 13 H 2.154467 4.347577 3.101059 2.482678 2.401466 14 H 2.154888 4.380315 2.483002 3.101009 2.389801 15 H 2.915571 3.726989 3.248636 3.800979 1.100719 16 H 2.368284 1.852321 2.315296 3.041422 2.670374 11 12 13 14 15 11 C 0.000000 12 H 2.574379 0.000000 13 H 1.099649 2.546972 0.000000 14 H 1.100174 2.599955 1.857973 0.000000 15 H 2.368034 1.852311 3.042237 2.315830 0.000000 16 H 2.916434 3.726745 3.801741 3.250632 2.093552 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 -1.259235 -0.692128 -0.286637 2 6 0 -1.251508 0.705576 -0.286210 3 1 0 -1.850093 -1.212445 -1.057563 4 1 0 -1.837040 1.232883 -1.056374 5 6 0 -0.391626 -1.412136 0.511942 6 6 0 1.452476 -0.698723 -0.252039 7 1 0 -0.286437 -2.496815 0.370041 8 1 0 1.994301 -1.251537 0.529737 9 1 0 1.294451 -1.248171 -1.191299 10 6 0 -0.375168 1.415377 0.512335 11 6 0 1.459313 0.684028 -0.252184 12 1 0 -0.257214 2.498660 0.370771 13 1 0 1.307067 1.234475 -1.191896 14 1 0 2.007485 1.231430 0.528996 15 1 0 -0.083306 1.046540 1.507503 16 1 0 -0.094721 -1.046980 1.506843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781887 3.8582949 2.4544476 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 125.0113460850 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\ch1508\Computational\Mod3\Part3\DAA_TS1_FREEZECOORDAM1.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= 8.788640 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427539 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070882 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025952 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037724 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037616 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.592D-04 DiagD=F ESCF= 3.037520 Diff=-0.961D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037545 Diff= 0.255D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037540 Diff=-0.536D-05 RMSDP= 0.632D-04. It= 10 PL= 0.647D-04 DiagD=F ESCF= 3.037535 Diff=-0.521D-05 RMSDP= 0.417D-04. It= 11 PL= 0.244D-04 DiagD=F ESCF= 3.037544 Diff= 0.948D-05 RMSDP= 0.314D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037539 Diff=-0.488D-05 RMSDP= 0.666D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037525 Diff=-0.139D-04 RMSDP= 0.756D-05. It= 14 PL= 0.198D-05 DiagD=F ESCF= 3.037534 Diff= 0.871D-05 RMSDP= 0.553D-05. It= 15 PL= 0.133D-05 DiagD=F ESCF= 3.037533 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.693D-06 DiagD=F ESCF= 3.037532 Diff=-0.439D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.451D-06 DiagD=F ESCF= 3.037533 Diff= 0.247D-06 RMSDP= 0.996D-06. It= 18 PL= 0.424D-06 DiagD=F ESCF= 3.037533 Diff= 0.151D-07 RMSDP= 0.686D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037533 Diff=-0.235D-07 RMSDP= 0.520D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037533 Diff=-0.133D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.121D-06 DiagD=F ESCF= 3.037533 Diff=-0.769D-09 RMSDP= 0.116D-05. It= 22 PL= 0.532D-06 DiagD=F ESCF= 3.037533 Diff=-0.258D-09 RMSDP= 0.443D-06. It= 23 PL= 0.136D-06 DiagD=F ESCF= 3.037533 Diff= 0.537D-09 RMSDP= 0.335D-06. It= 24 PL= 0.962D-07 DiagD=F ESCF= 3.037533 Diff=-0.566D-09 RMSDP= 0.851D-06. It= 25 PL= 0.432D-07 DiagD=F ESCF= 3.037533 Diff=-0.213D-08 RMSDP= 0.475D-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= 45 J= 28 Difference= 7.4234525326D-05 Max difference between analytic and numerical forces: I= 32 Difference= 9.1386981801D-05 Energy= 0.111629457105 NIter= 26. Dipole moment= 0.214894 -0.000843 0.049532 ********************************************************************** 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 -- -1.36495 -1.17083 -1.10550 -0.89139 -0.80934 Alpha occ. eigenvalues -- -0.68408 -0.61840 -0.58403 -0.53128 -0.51045 Alpha occ. eigenvalues -- -0.49728 -0.46892 -0.45572 -0.43856 -0.42472 Alpha occ. eigenvalues -- -0.32503 -0.32400 Alpha virt. eigenvalues -- 0.02323 0.03374 0.10691 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16100 0.16360 0.16857 0.16980 0.18789 Alpha virt. eigenvalues -- 0.18948 0.19152 0.20521 0.20544 0.20737 Alpha virt. eigenvalues -- 0.21904 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164977 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165285 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878508 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878502 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212155 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897657 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892014 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.168947 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211999 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897670 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.892057 0.000000 0.000000 0.000000 14 H 0.000000 0.895395 0.000000 0.000000 15 H 0.000000 0.000000 0.890100 0.000000 16 H 0.000000 0.000000 0.000000 0.890048 Mulliken atomic charges: 1 1 C -0.164977 2 C -0.165285 3 H 0.121492 4 H 0.121498 5 C -0.169277 6 C -0.212155 7 H 0.102343 8 H 0.104591 9 H 0.107986 10 C -0.168947 11 C -0.211999 12 H 0.102330 13 H 0.107943 14 H 0.104605 15 H 0.109900 16 H 0.109952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043485 2 C -0.043787 3 H 0.000000 4 H 0.000000 5 C 0.043017 6 C 0.000422 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.043284 11 C 0.000549 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.168425 2 C -0.169321 3 H 0.101562 4 H 0.101660 5 C -0.033214 6 C -0.128882 7 H 0.067213 8 H 0.064546 9 H 0.052427 10 C -0.032450 11 C -0.129152 12 H 0.067248 13 H 0.052385 14 H 0.064635 15 H 0.044873 16 H 0.044969 Sum of APT charges= 0.00007 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066863 2 C -0.067661 3 H 0.000000 4 H 0.000000 5 C 0.078967 6 C -0.011909 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.079671 11 C -0.012133 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00007 Full mass-weighted force constant matrix: Low frequencies --- -956.4549 -12.3042 -9.7616 -5.6804 -0.0147 0.0462 Low frequencies --- 0.2894 145.9256 246.5719 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3265305 1.4139440 1.2384298 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.4549 145.9224 246.5718 Red. masses -- 6.2214 1.9517 4.8619 Frc consts -- 3.3533 0.0245 0.1742 IR Inten -- 5.5931 0.2702 0.3418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 3 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 4 1 -0.12 0.05 0.13 0.01 -0.09 -0.11 -0.22 0.04 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.02 -0.23 0.03 7 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 8 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 9 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 10 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 11 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 12 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 13 1 0.22 -0.06 -0.09 0.22 0.23 0.29 -0.20 -0.27 -0.02 14 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 15 1 -0.27 0.08 0.16 -0.10 0.12 -0.02 -0.07 0.14 0.02 16 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 4 5 6 A A A Frequencies -- 272.1396 389.9641 422.0922 Red. masses -- 2.8227 2.8260 2.0659 Frc consts -- 0.1232 0.2532 0.2169 IR Inten -- 0.4637 0.0438 2.4971 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.09 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.02 -0.12 3 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 -0.01 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 7 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 8 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 9 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 10 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.13 -0.02 0.02 12 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.08 -0.01 0.07 13 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 14 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 15 1 -0.12 -0.12 0.14 -0.02 -0.47 -0.02 -0.28 -0.02 0.12 16 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 505.6058 629.6207 685.2797 Red. masses -- 3.5521 2.0816 1.0992 Frc consts -- 0.5350 0.4862 0.3041 IR Inten -- 0.8410 0.5554 1.3012 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 3 1 0.25 0.06 -0.25 0.24 0.02 0.06 0.03 0.00 0.00 4 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 6 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 7 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 8 1 0.24 -0.04 -0.11 0.03 -0.01 -0.03 -0.38 0.12 0.29 9 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 10 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 11 6 -0.26 -0.03 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 13 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 14 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 15 1 0.02 0.18 0.02 -0.09 -0.48 -0.19 -0.01 -0.03 0.01 16 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 10 11 12 A A A Frequencies -- 729.5852 816.9568 875.8974 Red. masses -- 1.1441 1.2532 1.0229 Frc consts -- 0.3588 0.4928 0.4623 IR Inten -- 20.2964 0.3750 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 2 6 -0.05 0.00 0.04 0.07 -0.02 -0.03 -0.01 0.00 0.00 3 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 6 0.02 0.00 -0.02 0.04 -0.02 -0.02 -0.01 0.00 -0.02 7 1 0.35 0.11 -0.30 0.44 0.12 -0.30 0.01 0.00 -0.02 8 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.24 0.42 0.13 9 1 0.00 0.01 -0.02 0.04 0.02 -0.04 -0.10 -0.42 0.26 10 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 11 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 12 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 13 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 -0.09 0.42 0.26 14 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 15 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 16 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.3100 923.2541 938.2781 Red. masses -- 1.2177 1.1497 1.0720 Frc consts -- 0.6024 0.5774 0.5560 IR Inten -- 2.6451 28.9028 0.9487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 0.01 0.00 0.01 3 1 -0.09 -0.02 0.07 -0.38 -0.04 0.32 -0.01 0.02 -0.03 4 1 -0.09 0.02 0.07 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 -0.03 -0.01 0.05 -0.02 -0.01 0.03 0.00 0.00 -0.01 6 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.02 0.00 0.05 7 1 -0.31 -0.04 0.02 0.38 0.05 -0.13 0.01 0.01 -0.03 8 1 0.28 0.05 -0.13 -0.09 0.01 0.05 0.42 0.02 -0.23 9 1 0.27 0.00 -0.09 -0.10 -0.04 0.04 -0.49 -0.03 0.14 10 6 -0.03 0.01 0.05 -0.02 0.01 0.03 0.00 0.00 0.01 11 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.31 0.05 0.01 0.38 -0.06 -0.13 -0.01 0.01 0.03 13 1 0.27 0.00 -0.09 -0.10 0.04 0.04 0.49 -0.04 -0.15 14 1 0.29 -0.05 -0.13 -0.09 -0.01 0.05 -0.42 0.03 0.22 15 1 -0.34 0.20 0.20 -0.24 0.01 0.09 -0.06 0.00 0.03 16 1 -0.35 -0.20 0.20 -0.24 0.00 0.09 0.05 0.00 -0.02 16 17 18 A A A Frequencies -- 984.2047 992.4989 1046.2956 Red. masses -- 1.4582 1.2840 1.0829 Frc consts -- 0.8322 0.7452 0.6985 IR Inten -- 4.6640 2.4578 1.3845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 2 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 3 1 0.49 0.04 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 4 1 -0.48 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 5 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 7 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.05 0.16 8 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.06 -0.17 9 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.27 0.12 -0.11 10 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.02 12 1 0.15 -0.02 -0.06 0.27 0.10 0.42 0.27 -0.06 -0.16 13 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 1 -0.01 0.02 0.00 0.12 -0.03 -0.05 -0.32 0.07 0.17 15 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 16 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.09 0.15 19 20 21 A A A Frequencies -- 1088.4622 1100.5109 1101.2640 Red. masses -- 1.5758 1.2316 1.3290 Frc consts -- 1.1000 0.8789 0.9497 IR Inten -- 0.1118 29.1027 6.0788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.08 -0.01 0.00 0.01 0.02 0.04 0.03 2 6 0.01 -0.06 0.08 0.01 -0.03 0.03 -0.02 0.03 0.00 3 1 -0.01 -0.21 0.02 0.01 -0.01 0.01 0.00 0.14 -0.04 4 1 0.01 -0.21 -0.02 0.01 -0.10 -0.02 0.01 0.10 0.03 5 6 -0.04 0.09 0.05 0.08 0.04 -0.05 -0.02 -0.05 0.00 6 6 -0.04 -0.01 0.01 0.07 0.01 -0.03 -0.05 -0.01 0.01 7 1 -0.20 0.11 -0.36 -0.40 -0.03 0.10 0.23 -0.02 0.06 8 1 0.12 0.04 -0.06 -0.39 -0.12 0.19 0.11 0.05 -0.05 9 1 0.20 0.02 -0.05 -0.44 -0.11 0.13 0.12 -0.01 -0.02 10 6 0.04 0.09 -0.05 0.04 0.01 -0.03 0.07 -0.06 -0.04 11 6 0.04 -0.01 -0.01 0.01 0.00 -0.01 0.09 -0.02 -0.03 12 1 0.22 0.11 0.35 -0.09 0.04 0.12 -0.46 0.02 0.04 13 1 -0.19 0.01 0.04 -0.20 0.08 0.07 -0.43 0.09 0.12 14 1 -0.11 0.04 0.06 -0.18 0.05 0.09 -0.38 0.13 0.19 15 1 -0.36 -0.22 -0.02 -0.22 -0.03 0.04 -0.37 0.19 0.18 16 1 0.37 -0.23 0.02 -0.40 -0.12 0.15 0.07 0.14 -0.09 22 23 24 A A A Frequencies -- 1170.2988 1208.2629 1267.8980 Red. masses -- 1.4782 1.1961 1.1692 Frc consts -- 1.1928 1.0288 1.1074 IR Inten -- 0.0797 0.2420 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 3 1 0.01 0.00 0.00 -0.21 0.62 -0.16 -0.26 0.56 -0.22 4 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.27 0.56 0.22 5 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 8 1 -0.13 -0.46 -0.10 0.04 0.01 -0.02 -0.05 -0.01 0.02 9 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 10 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 11 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.02 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 13 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 14 1 0.12 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 15 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.17 -0.10 16 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6953 1370.9050 1393.0611 Red. masses -- 1.1935 1.2515 1.1028 Frc consts -- 1.2886 1.3858 1.2609 IR Inten -- 0.0213 0.4078 0.7645 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.02 0.03 -0.03 2 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 3 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.12 0.03 4 1 0.09 0.12 0.10 -0.15 -0.18 -0.13 -0.03 -0.12 -0.03 5 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 6 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 7 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.21 -0.03 0.40 8 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.18 -0.13 9 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 0.07 -0.17 0.10 10 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 11 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 12 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.21 -0.02 -0.40 13 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 -0.07 -0.17 -0.10 14 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.18 0.13 15 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.39 -0.09 16 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.39 0.09 28 29 30 A A A Frequencies -- 1395.4540 1484.2957 1540.8288 Red. masses -- 1.1155 1.8393 3.8050 Frc consts -- 1.2798 2.3874 5.3225 IR Inten -- 0.2632 0.9852 3.6529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.06 0.07 0.05 0.01 -0.20 0.01 2 6 -0.01 -0.02 -0.02 0.06 -0.07 0.05 0.01 0.20 0.01 3 1 -0.02 0.07 -0.02 0.09 -0.07 0.12 -0.11 0.05 -0.05 4 1 0.02 0.07 0.02 0.09 0.07 0.12 -0.12 -0.05 -0.05 5 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 6 6 -0.01 0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 7 1 -0.11 0.01 -0.19 0.21 0.03 0.43 -0.21 0.00 -0.09 8 1 -0.03 -0.35 -0.26 0.05 -0.04 -0.10 0.08 -0.11 -0.33 9 1 0.16 -0.37 0.21 0.08 -0.04 0.04 0.28 -0.12 0.18 10 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 11 6 0.01 0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 12 1 0.11 0.01 0.19 0.20 -0.03 0.43 -0.21 0.00 -0.09 13 1 -0.16 -0.37 -0.21 0.08 0.04 0.04 0.28 0.12 0.18 14 1 0.02 -0.35 0.26 0.05 0.04 -0.10 0.09 0.11 -0.33 15 1 0.08 0.19 0.04 0.03 0.42 0.07 -0.19 0.03 0.08 16 1 -0.08 0.19 -0.04 0.02 -0.42 0.07 -0.19 -0.03 0.08 31 32 33 A A A Frequencies -- 1690.1694 1720.4227 3144.6216 Red. masses -- 6.6579 8.8664 1.0979 Frc consts -- 11.2059 15.4621 6.3964 IR Inten -- 3.8696 0.0670 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.20 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.23 0.21 0.22 -0.13 -0.42 -0.12 0.00 0.00 0.00 3 1 0.05 -0.36 -0.01 0.07 -0.01 -0.01 0.05 0.04 0.06 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 5 6 0.19 -0.19 0.20 0.10 -0.15 0.12 0.00 0.01 0.01 6 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 7 1 -0.04 -0.16 -0.16 0.08 -0.11 0.03 0.01 -0.08 -0.01 8 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.24 -0.26 0.34 9 1 -0.01 -0.01 0.01 0.03 -0.03 0.19 0.06 0.24 0.38 10 6 -0.20 -0.19 -0.20 0.09 0.14 0.12 0.00 0.01 -0.01 11 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 12 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 13 1 0.01 -0.01 -0.01 0.03 0.03 0.19 -0.06 0.24 -0.38 14 1 0.05 -0.03 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.35 15 1 -0.06 0.21 -0.09 0.12 -0.17 -0.01 0.05 -0.06 0.16 16 1 0.07 0.21 0.09 0.12 0.18 0.00 -0.05 -0.05 -0.15 34 35 36 A A A Frequencies -- 3149.4862 3150.8089 3174.1676 Red. masses -- 1.0937 1.0910 1.1085 Frc consts -- 6.3918 6.3816 6.5801 IR Inten -- 3.0235 0.8486 7.4459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 3 1 0.13 0.12 0.17 -0.21 -0.18 -0.27 0.06 0.06 0.08 4 1 0.15 -0.14 0.20 0.18 -0.16 0.23 0.01 -0.01 0.01 5 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 0.06 7 1 0.04 -0.29 -0.02 -0.04 0.30 0.02 0.00 -0.03 0.00 8 1 0.03 -0.04 0.05 0.08 -0.08 0.10 -0.28 0.30 -0.40 9 1 0.01 0.02 0.04 0.02 0.07 0.11 -0.05 -0.22 -0.33 10 6 0.01 -0.04 0.05 0.01 -0.03 0.03 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 12 1 0.04 0.32 -0.02 0.03 0.25 -0.02 0.01 0.06 -0.01 13 1 0.00 -0.01 0.01 -0.02 0.07 -0.12 -0.05 0.22 -0.33 14 1 0.01 0.02 0.02 -0.08 -0.08 -0.11 -0.28 -0.30 -0.39 15 1 -0.17 0.19 -0.56 -0.12 0.14 -0.41 -0.01 0.01 -0.03 16 1 -0.15 -0.16 -0.48 0.15 0.17 0.49 0.01 0.01 0.01 37 38 39 A A A Frequencies -- 3174.2967 3183.0771 3187.3276 Red. masses -- 1.0858 1.0864 1.0506 Frc consts -- 6.4458 6.4851 6.2882 IR Inten -- 12.4596 42.0355 18.4515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.02 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 3 1 0.33 0.28 0.42 0.34 0.30 0.44 0.04 0.04 0.05 4 1 -0.32 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.05 5 6 -0.01 -0.03 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.04 -0.02 7 1 -0.03 0.23 0.02 -0.01 0.10 0.01 0.01 -0.07 -0.01 8 1 0.03 -0.03 0.04 0.04 -0.04 0.06 -0.19 0.18 -0.28 9 1 0.01 0.03 0.05 -0.01 -0.02 -0.04 0.09 0.28 0.49 10 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 12 1 0.03 0.21 -0.02 -0.02 -0.10 0.00 0.01 0.07 -0.01 13 1 0.00 0.00 0.00 -0.01 0.02 -0.04 0.09 -0.28 0.50 14 1 0.02 0.02 0.03 0.05 0.04 0.06 -0.20 -0.19 -0.30 15 1 -0.08 0.08 -0.26 0.07 -0.08 0.23 0.02 -0.02 0.06 16 1 0.08 0.09 0.26 0.07 0.07 0.22 0.02 0.02 0.06 40 41 42 A A A Frequencies -- 3196.0930 3198.0599 3198.7796 Red. masses -- 1.0516 1.0543 1.0508 Frc consts -- 6.3288 6.3530 6.3348 IR Inten -- 1.8921 5.6731 39.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.03 0.02 0.03 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.02 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 6 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 7 1 -0.05 0.50 0.07 -0.06 0.62 0.09 0.02 -0.26 -0.04 8 1 0.14 -0.14 0.21 -0.09 0.09 -0.13 0.17 -0.17 0.25 9 1 -0.05 -0.17 -0.29 0.03 0.08 0.15 -0.06 -0.18 -0.32 10 6 -0.01 -0.03 -0.01 0.01 0.04 0.02 0.01 0.03 0.02 11 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 12 1 0.04 0.39 -0.06 -0.06 -0.56 0.08 -0.05 -0.50 0.07 13 1 0.05 -0.17 0.29 -0.01 0.03 -0.04 0.06 -0.19 0.33 14 1 -0.15 -0.15 -0.22 0.01 0.01 0.02 -0.18 -0.18 -0.27 15 1 0.06 -0.09 0.22 -0.08 0.11 -0.26 -0.08 0.11 -0.27 16 1 -0.08 -0.12 -0.28 -0.09 -0.13 -0.31 0.05 0.07 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 412.21184 467.75616 735.29425 X 0.99963 0.00235 0.02693 Y -0.00235 1.00000 -0.00017 Z -0.02693 0.00010 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21012 0.18517 0.11779 Rotational constants (GHZ): 4.37819 3.85829 2.45445 1 imaginary frequencies ignored. Zero-point vibrational energy 371815.7 (Joules/Mol) 88.86607 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 209.95 354.76 391.55 561.07 607.30 (Kelvin) 727.45 905.88 985.96 1049.71 1175.42 1260.22 1318.36 1328.36 1349.97 1416.05 1427.98 1505.38 1566.05 1583.39 1584.47 1683.80 1738.42 1824.22 1947.66 1972.42 2004.30 2007.74 2135.57 2216.91 2431.77 2475.30 4524.40 4531.40 4533.31 4566.91 4567.10 4579.73 4585.85 4598.46 4601.29 4602.32 Zero-point correction= 0.141617 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112351 Sum of electronic and zero-point Energies= 0.253247 Sum of electronic and thermal Energies= 0.259426 Sum of electronic and thermal Enthalpies= 0.260371 Sum of electronic and thermal Free Energies= 0.223980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.889 76.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.927 11.008 Vibration 1 0.617 1.907 2.725 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.725 1.583 Vibration 4 0.758 1.492 1.000 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210051D-51 -51.677676 -118.992247 Total V=0 0.289424D+14 13.461534 30.996328 Vib (Bot) 0.533187D-64 -64.273120 -147.994329 Vib (Bot) 1 0.139118D+01 0.143384 0.330154 Vib (Bot) 2 0.792819D+00 -0.100826 -0.232160 Vib (Bot) 3 0.709379D+00 -0.149122 -0.343366 Vib (Bot) 4 0.460390D+00 -0.336874 -0.775680 Vib (Bot) 5 0.415332D+00 -0.381605 -0.878678 Vib (Bot) 6 0.323441D+00 -0.490205 -1.128739 Vib (V=0) 0.734666D+01 0.866090 1.994246 Vib (V=0) 1 0.197831D+01 0.296293 0.682241 Vib (V=0) 2 0.143732D+01 0.157552 0.362778 Vib (V=0) 3 0.136788D+01 0.136048 0.313263 Vib (V=0) 4 0.117968D+01 0.071763 0.165240 Vib (V=0) 5 0.115000D+01 0.060698 0.139762 Vib (V=0) 6 0.109549D+01 0.039610 0.091206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134787D+06 5.129647 11.811449 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157164 0.000442920 -0.000181944 2 6 -0.000070753 -0.000369716 -0.000138241 3 1 0.000012916 0.000007197 0.000062557 4 1 0.000029147 0.000011024 0.000032498 5 6 0.000150364 -0.000294351 0.000051612 6 6 -0.000046241 -0.000288917 -0.000001758 7 1 0.000037108 0.000050786 -0.000007038 8 1 0.000010206 0.000001893 0.000037110 9 1 -0.000008606 -0.000003603 -0.000040219 10 6 0.000027429 0.000133530 0.000062452 11 6 -0.000000455 0.000227697 -0.000052244 12 1 -0.000027563 0.000050208 -0.000003499 13 1 0.000006370 0.000005341 -0.000021938 14 1 0.000035252 0.000007030 0.000041693 15 1 0.000007038 -0.000010533 0.000053790 16 1 -0.000005049 0.000029493 0.000105168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442920 RMS 0.000122866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000288651 RMS 0.000071468 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 --- -0.07098 0.00768 0.01251 0.01352 0.01741 Eigenvalues --- 0.01987 0.02159 0.02339 0.02498 0.02624 Eigenvalues --- 0.02687 0.02793 0.02957 0.02982 0.03294 Eigenvalues --- 0.07580 0.09233 0.09527 0.09794 0.10050 Eigenvalues --- 0.11304 0.11639 0.12156 0.12469 0.12652 Eigenvalues --- 0.13744 0.15663 0.18348 0.33645 0.34138 Eigenvalues --- 0.34510 0.34708 0.34938 0.35758 0.35868 Eigenvalues --- 0.36319 0.36459 0.37686 0.43888 0.64285 Eigenvalues --- 0.66727 0.747971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12315 0.00350 -0.13010 0.14640 0.00353 R6 R7 R8 R9 R10 1 -0.13039 0.14680 0.40130 -0.01977 0.08376 R11 R12 R13 R14 R15 1 0.07842 -0.01130 0.20115 -0.00907 -0.00873 R16 R17 R18 R19 R20 1 -0.14735 0.09430 0.40263 -0.01984 0.07908 R21 R22 R23 R24 R25 1 0.08381 -0.01141 0.20152 -0.00886 -0.00913 R26 A1 A2 A3 A4 1 0.09471 -0.04992 0.04053 0.00971 -0.04995 A5 A6 A7 A8 A9 1 0.04047 0.00980 0.06060 0.05594 -0.00459 A10 A11 A12 A13 A14 1 -0.01375 0.06636 0.06530 0.06097 0.05619 A15 A16 A17 A18 D1 1 -0.00454 0.06565 0.06672 -0.01360 -0.00011 D2 D3 D4 D5 D6 1 -0.00291 0.00268 -0.00012 0.10911 -0.20541 D7 D8 D9 D10 D11 1 0.10604 -0.20848 -0.10972 0.20581 -0.10665 D12 D13 D14 D15 D16 1 0.20888 0.29837 -0.00052 0.00043 -0.29845 Angle between quadratic step and forces= 74.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081205 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64132 -0.00023 0.00000 -0.00051 -0.00051 2.64081 R2 2.08228 -0.00005 0.00000 -0.00012 -0.00012 2.08216 R3 2.61089 0.00029 0.00000 0.00048 0.00048 2.61137 R4 5.12482 0.00000 0.00000 -0.00095 -0.00095 5.12387 R5 2.08218 -0.00003 0.00000 -0.00002 -0.00002 2.08216 R6 2.61129 0.00016 0.00000 0.00008 0.00008 2.61137 R7 5.12328 -0.00002 0.00000 0.00060 0.00060 5.12388 R8 4.00575 -0.00003 0.00000 -0.00099 -0.00099 4.00476 R9 2.07675 -0.00004 0.00000 -0.00018 -0.00018 2.07657 R10 4.51908 -0.00002 0.00000 -0.00108 -0.00108 4.51799 R11 4.53958 0.00000 0.00000 -0.00008 -0.00008 4.53950 R12 2.07983 0.00009 0.00000 0.00029 0.00029 2.08012 R13 4.87093 0.00000 0.00000 -0.00222 -0.00222 4.86871 R14 2.07900 0.00004 0.00000 0.00009 0.00009 2.07909 R15 2.07790 0.00004 0.00000 0.00008 0.00008 2.07799 R16 2.61305 0.00028 0.00000 0.00032 0.00032 2.61337 R17 4.47541 0.00003 0.00000 0.00092 0.00092 4.47633 R18 4.00189 -0.00001 0.00000 0.00288 0.00288 4.00477 R19 2.07651 0.00001 0.00000 0.00006 0.00006 2.07657 R20 4.53811 0.00000 0.00000 0.00138 0.00138 4.53950 R21 4.51607 0.00001 0.00000 0.00193 0.00193 4.51800 R22 2.08006 0.00005 0.00000 0.00006 0.00006 2.08012 R23 4.86487 0.00006 0.00000 0.00384 0.00384 4.86871 R24 2.07804 0.00002 0.00000 -0.00005 -0.00005 2.07798 R25 2.07903 0.00005 0.00000 0.00006 0.00006 2.07909 R26 4.47494 0.00002 0.00000 0.00140 0.00140 4.47633 A1 2.06618 -0.00003 0.00000 0.00017 0.00017 2.06635 A2 2.11469 0.00010 0.00000 0.00036 0.00036 2.11506 A3 2.08867 -0.00007 0.00000 -0.00049 -0.00049 2.08819 A4 2.06623 -0.00001 0.00000 0.00013 0.00013 2.06635 A5 2.11454 0.00009 0.00000 0.00052 0.00052 2.11506 A6 2.08877 -0.00007 0.00000 -0.00059 -0.00059 2.08819 A7 2.09420 0.00003 0.00000 0.00017 0.00017 2.09437 A8 2.11647 -0.00002 0.00000 -0.00037 -0.00037 2.11610 A9 2.00244 0.00000 0.00000 0.00021 0.00021 2.00265 A10 2.01162 0.00003 0.00000 0.00035 0.00035 2.01197 A11 2.09453 -0.00003 0.00000 -0.00031 -0.00031 2.09422 A12 2.09475 -0.00001 0.00000 -0.00021 -0.00021 2.09454 A13 2.09442 -0.00001 0.00000 -0.00004 -0.00004 2.09437 A14 2.11590 0.00001 0.00000 0.00020 0.00020 2.11610 A15 2.00243 0.00000 0.00000 0.00022 0.00022 2.00265 A16 2.09435 0.00000 0.00000 0.00019 0.00019 2.09454 A17 2.09433 -0.00002 0.00000 -0.00010 -0.00010 2.09422 A18 2.01164 0.00001 0.00000 0.00034 0.00034 2.01197 D1 0.00066 -0.00001 0.00000 -0.00066 -0.00066 0.00000 D2 -2.96355 -0.00001 0.00000 -0.00100 -0.00100 -2.96455 D3 2.96498 -0.00001 0.00000 -0.00043 -0.00043 2.96455 D4 0.00077 -0.00001 0.00000 -0.00077 -0.00077 0.00000 D5 -2.95189 0.00003 0.00000 0.00073 0.00073 -2.95116 D6 0.60379 0.00000 0.00000 0.00064 0.00064 0.60443 D7 0.01018 0.00004 0.00000 0.00103 0.00103 0.01121 D8 -2.71733 0.00000 0.00000 0.00094 0.00094 -2.71639 D9 2.95101 -0.00001 0.00000 0.00015 0.00015 2.95116 D10 -0.60568 0.00001 0.00000 0.00126 0.00126 -0.60442 D11 -0.01095 -0.00002 0.00000 -0.00027 -0.00027 -0.01121 D12 2.71555 0.00000 0.00000 0.00085 0.00085 2.71639 D13 2.69659 -0.00002 0.00000 0.00008 0.00008 2.69667 D14 0.00107 -0.00001 0.00000 -0.00108 -0.00108 -0.00001 D15 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D16 -2.69593 0.00001 0.00000 -0.00074 -0.00074 -2.69668 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.002522 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-5.239598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|24-Mar-2011|0||#N Geom=AllChec k Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1 |C,-1.2424303011,-0.699144719,-0.317328121|C,-1.2424768793,0.698581381 7,-0.3170285706|H,-1.8127089179,-1.2228057606,-1.1013754363|H,-1.81326 62064,1.2225570341,-1.1004201338|C,-0.3892171504,-1.4142485032,0.50092 51132|C,1.4677881019,-0.6906682757,-0.2210873472|H,-0.2748074929,-2.49 83388196,0.3616881486|H,1.9947605844,-1.2403923402,0.5729252016|H,1.33 42124765,-1.2410706733,-1.1635776641|C,-0.388473663,1.4133123522,0.501 079496|C,1.4669483289,0.6920994878,-0.2213760252|H,-0.2733483745,2.497 2220959,0.361999288|H,1.3330517841,1.2416065736,-1.1644256153|H,1.9941 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 15:30:55 2011.